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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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/H187-025cce90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H187-025cce90/inputs/seq.fa: 2 curr_seq: _ACUUCACAUGCCUUCCUCACU_ curr_seq: _AGUGAGGAAGGCAUGUGAAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUUCACAUGCCUUCCUCACU chainId: B, chainSeq: AGUGAGGAAGGCAUGUGAAGU 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: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 658.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534185 (E_RNA) where: Base-Base interactions energy: 2.503 where: short stacking energy: 2.503 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -385.450897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.963904 (E_RNA) where: Base-Base interactions energy: -275.907 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.215 local terms energy: -119.841773 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -352.229393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.435271 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.398 local terms energy: -115.052556 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 15.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -321.298997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.298997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.877056 (E_RNA) where: Base-Base interactions energy: -223.766 where: short stacking energy: -83.693 Base-Backbone interact. energy: -0.572 local terms energy: -114.539205 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 17.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -391.388277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.388277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.882100 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.236 local terms energy: -120.991127 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 13.494 (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: -319.442412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.442412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.091244 (E_RNA) where: Base-Base interactions energy: -235.759 where: short stacking energy: -81.253 Base-Backbone interact. energy: 0.205 local terms energy: -103.536384 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 19.649 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -360.532185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.452116 (E_RNA) where: Base-Base interactions energy: -261.826 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.118 local terms energy: -107.508273 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -283.637524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.637524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.219845 (E_RNA) where: Base-Base interactions energy: -201.192 where: short stacking energy: -82.997 Base-Backbone interact. energy: -1.619 local terms energy: -101.522334 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 20.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -286.247797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.247797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.570503 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -70.048 Base-Backbone interact. energy: 1.394 local terms energy: -101.577093 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 12.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -278.589494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.589494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.582549 (E_RNA) where: Base-Base interactions energy: -204.633 where: short stacking energy: -70.378 Base-Backbone interact. energy: 2.329 local terms energy: -93.278297 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -3.435 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 16.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -251.040734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.040734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.763816 (E_RNA) where: Base-Base interactions energy: -199.006 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.957 local terms energy: -70.801588 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 19.723 (S_DIST_RNA) chem. 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: -396.159450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.159450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.511387 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.313 local terms energy: -109.171786 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -384.792959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.705083 (E_RNA) where: Base-Base interactions energy: -292.683 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.298 local terms energy: -102.267453 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -384.050021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.050021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.373540 (E_RNA) where: Base-Base interactions energy: -278.994 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.284 local terms energy: -115.096210 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -415.983504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.983504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.846664 (E_RNA) where: Base-Base interactions energy: -308.671 where: short stacking energy: -111.759 Base-Backbone interact. energy: 0.093 local terms energy: -118.676727 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -331.015014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.015014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.430276 (E_RNA) where: Base-Base interactions energy: -240.721 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.993 local terms energy: -101.716331 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 12.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -464.528635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.528635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.571183 (E_RNA) where: Base-Base interactions energy: -343.699 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.059 local terms energy: -127.812997 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -33.030 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -311.363101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.363101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.935399 (E_RNA) where: Base-Base interactions energy: -220.404 where: short stacking energy: -89.808 Base-Backbone interact. energy: 1.970 local terms energy: -105.636596 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -346.780630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.780630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.341044 (E_RNA) where: Base-Base interactions energy: -261.029 where: short stacking energy: -85.381 Base-Backbone interact. energy: -0.147 local terms energy: -94.273258 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -302.686175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.686175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.737007 (E_RNA) where: Base-Base interactions energy: -219.866 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.169 local terms energy: -97.170790 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 13.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -294.356371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.356371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.434323 (E_RNA) where: Base-Base interactions energy: -216.865 where: short stacking energy: -72.666 Base-Backbone interact. energy: -1.106 local terms energy: -88.463212 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 12.078 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -411.434882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.434882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.596148 (E_RNA) where: Base-Base interactions energy: -298.251 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.569 local terms energy: -119.776030 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -406.709474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.709474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.810308 (E_RNA) where: Base-Base interactions energy: -296.012 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.097 local terms energy: -117.701509 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -443.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689755 (E_RNA) where: Base-Base interactions energy: -334.093 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.192 local terms energy: -118.141776 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.737 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -402.805962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.805962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.697452 (E_RNA) where: Base-Base interactions energy: -287.783 where: short stacking energy: -103.354 Base-Backbone interact. energy: -0.487 local terms energy: -123.919653 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -458.672193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.672193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.806487 (E_RNA) where: Base-Base interactions energy: -338.114 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.076 local terms energy: -128.719084 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -333.405474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.405474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.988993 (E_RNA) where: Base-Base interactions energy: -245.465 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.711 local terms energy: -99.813172 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -414.468157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.468157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.204942 (E_RNA) where: Base-Base interactions energy: -315.846 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.152 local terms energy: -105.206715 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -368.566753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.566753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226464 (E_RNA) where: Base-Base interactions energy: -271.302 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.514 local terms energy: -111.134846 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -405.669261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.669261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.951545 (E_RNA) where: Base-Base interactions energy: -304.910 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.511 local terms energy: -113.530150 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 13.282 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -301.395338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.395338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.614913 (E_RNA) where: Base-Base interactions energy: -214.957 where: short stacking energy: -81.554 Base-Backbone interact. energy: -1.347 local terms energy: -107.469598 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 21.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -406.781194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.781194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.895457 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.224 local terms energy: -114.047712 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -481.140691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.140691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268368 (E_RNA) where: Base-Base interactions energy: -356.311 where: short stacking energy: -124.383 Base-Backbone interact. energy: -0.197 local terms energy: -132.760414 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -412.169389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.169389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.168285 (E_RNA) where: Base-Base interactions energy: -304.281 where: short stacking energy: -106.311 Base-Backbone interact. energy: 0.035 local terms energy: -117.180985 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -466.237832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.237832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.738368 (E_RNA) where: Base-Base interactions energy: -342.098 where: short stacking energy: -122.192 Base-Backbone interact. energy: -0.394 local terms energy: -126.272933 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -402.523033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.523033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.860385 (E_RNA) where: Base-Base interactions energy: -303.891 where: short stacking energy: -102.226 Base-Backbone interact. energy: -0.065 local terms energy: -105.904611 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -400.886440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.681313 (E_RNA) where: Base-Base interactions energy: -313.842 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.405 local terms energy: -95.433743 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -366.015460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.015460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818800 (E_RNA) where: Base-Base interactions energy: -281.947 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.936 local terms energy: -97.188095 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 13.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -438.005809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.005809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.298649 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.270 local terms energy: -104.642426 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -410.300656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.300656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.857946 (E_RNA) where: Base-Base interactions energy: -306.183 where: short stacking energy: -112.824 Base-Backbone interact. energy: 1.345 local terms energy: -114.742272 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -315.039527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.039527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.244341 (E_RNA) where: Base-Base interactions energy: -224.880 where: short stacking energy: -81.158 Base-Backbone interact. energy: 0.503 local terms energy: -103.116591 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -3.608 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -496.432300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.432300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.944855 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.123 local terms energy: -130.319810 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -423.113702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.113702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.678078 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.330 local terms energy: -119.739327 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 14.564 (S_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: 6 Temperature: 1.000000 Total energy: -491.044967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.044967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.481788 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.335 local terms energy: -119.815015 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -422.282271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.282271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.774902 (E_RNA) where: Base-Base interactions energy: -305.496 where: short stacking energy: -107.658 Base-Backbone interact. energy: -1.875 local terms energy: -120.610642 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -422.389047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.389047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.911215 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -112.244 Base-Backbone interact. energy: 1.296 local terms energy: -116.445569 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -423.531016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.531016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.611174 (E_RNA) where: Base-Base interactions energy: -306.510 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.936 local terms energy: -127.164655 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -452.138646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.138646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.140070 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -129.859 Base-Backbone interact. energy: 3.533 local terms energy: -118.491354 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -439.159434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.159434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.797897 (E_RNA) where: Base-Base interactions energy: -321.796 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.333 local terms energy: -126.488264 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -433.915367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.915367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.577812 (E_RNA) where: Base-Base interactions energy: -329.743 where: short stacking energy: -122.410 Base-Backbone interact. energy: 0.150 local terms energy: -112.985296 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -36.965 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -314.589142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.589142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567399 (E_RNA) where: Base-Base interactions energy: -233.052 where: short stacking energy: -98.556 Base-Backbone interact. energy: -0.916 local terms energy: -108.469302 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 26.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -493.355858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.355858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.724961 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.108 local terms energy: -136.506769 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -500.046425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519966 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.272 local terms energy: -135.565749 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -424.853510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.853510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.349007 (E_RNA) where: Base-Base interactions energy: -313.744 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.619 local terms energy: -122.985814 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 12.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -434.217117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.217117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.172716 (E_RNA) where: Base-Base interactions energy: -317.128 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.130 local terms energy: -127.914495 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 10.956 (S_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: 7 Temperature: 1.100000 Total energy: -408.734022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.734022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657760 (E_RNA) where: Base-Base interactions energy: -278.871 where: short stacking energy: -105.836 Base-Backbone interact. energy: -1.633 local terms energy: -137.154245 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 8.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -455.762703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.762703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.437292 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.867 local terms energy: -127.760682 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -403.964626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.964626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.941917 (E_RNA) where: Base-Base interactions energy: -312.641 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.986 local terms energy: -95.314958 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -496.575625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.575625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.142618 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.177 local terms energy: -117.328145 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -421.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.034919 (E_RNA) where: Base-Base interactions energy: -307.381 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.466 local terms energy: -126.187156 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 13.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -373.949810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.949810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.992388 (E_RNA) where: Base-Base interactions energy: -289.664 where: short stacking energy: -108.321 Base-Backbone interact. energy: 0.598 local terms energy: -96.926165 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 12.043 (S_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: 8 Temperature: 0.900000 Total energy: -504.200550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.200550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.146267 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.113 local terms energy: -146.646779 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -499.223217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.223217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.726804 (E_RNA) where: Base-Base interactions energy: -363.505 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.057 local terms energy: -138.164049 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -32.901 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -451.777582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.777582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.953203 (E_RNA) where: Base-Base interactions energy: -324.594 where: short stacking energy: -121.433 Base-Backbone interact. energy: 0.336 local terms energy: -132.695265 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 5.176 (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: 8 Temperature: 1.050000 Total energy: -417.463369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.463369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.764986 (E_RNA) where: Base-Base interactions energy: -309.722 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.952 local terms energy: -120.237545 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 11.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -484.205005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.205005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.465749 (E_RNA) where: Base-Base interactions energy: -351.707 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.875 local terms energy: -138.885159 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -413.961017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.961017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.576525 (E_RNA) where: Base-Base interactions energy: -303.950 where: short stacking energy: -112.478 Base-Backbone interact. energy: -0.271 local terms energy: -119.609814 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -547.537134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871591 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.062 local terms energy: -142.874909 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -384.647824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.453075 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.227 local terms energy: -107.049875 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 10.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -467.070676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.070676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.641924 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.016 local terms energy: -114.965386 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.571 (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: 8 Temperature: 1.350000 Total energy: -393.720051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.720051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.217139 (E_RNA) where: Base-Base interactions energy: -290.212 where: short stacking energy: -109.461 Base-Backbone interact. energy: 1.445 local terms energy: -120.450035 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 15.497 (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: 9 Temperature: 0.900000 Total energy: -491.853502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857203 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -123.937 Base-Backbone interact. energy: 0.035 local terms energy: -144.678748 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.695754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.117353 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.025 local terms energy: -124.684345 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -455.237052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.237052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.645164 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.102 local terms energy: -133.871052 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -497.835509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.835509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.752560 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.519 local terms energy: -133.231720 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 8.917 (S_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: 9 Temperature: 1.100000 Total energy: -406.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.500085 (E_RNA) where: Base-Base interactions energy: -297.396 where: short stacking energy: -107.969 Base-Backbone interact. energy: 1.442 local terms energy: -123.546164 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 12.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -551.961768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232970 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.212 local terms energy: -144.128855 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -395.658577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.658577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051694 (E_RNA) where: Base-Base interactions energy: -283.327 where: short stacking energy: -107.215 Base-Backbone interact. energy: 3.109 local terms energy: -122.972354 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -489.173377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.173377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097860 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -137.150 Base-Backbone interact. energy: -1.594 local terms energy: -118.496158 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -363.602513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.602513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.303804 (E_RNA) where: Base-Base interactions energy: -272.548 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.924 local terms energy: -103.831872 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 13.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -410.933436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.933436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.631946 (E_RNA) where: Base-Base interactions energy: -296.792 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.538 local terms energy: -125.301539 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 11.699 (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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -507.240711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.240711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.041034 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.090 local terms energy: -133.393960 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -491.780474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.492586 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.244 local terms energy: -137.584616 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -522.754272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.486401 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.456 local terms energy: -137.107494 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -454.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826940 (E_RNA) where: Base-Base interactions energy: -331.912 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.737 local terms energy: -129.178375 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -558.882398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568399 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -158.477 Base-Backbone interact. energy: -1.445 local terms energy: -149.369300 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -430.370529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.370529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601929 (E_RNA) where: Base-Base interactions energy: -313.402 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.688 local terms energy: -124.512057 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -494.917403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.917403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504639 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.206 local terms energy: -124.229941 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -433.107356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.107356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361967 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -123.695 Base-Backbone interact. energy: -0.455 local terms energy: -116.727734 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -429.484261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.484261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.479097 (E_RNA) where: Base-Base interactions energy: -327.659 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.072 local terms energy: -109.748032 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -339.522684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.522684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.211572 (E_RNA) where: Base-Base interactions energy: -249.845 where: short stacking energy: -99.455 Base-Backbone interact. energy: -1.419 local terms energy: -106.947168 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 18.689 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -497.083018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.266735 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -130.674 Base-Backbone interact. energy: 0.407 local terms energy: -138.797383 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -525.404699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.404699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812880 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.703 local terms energy: -146.990743 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -489.222225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.222225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.179238 (E_RNA) where: Base-Base interactions energy: -361.170 where: short stacking energy: -127.563 Base-Backbone interact. energy: 2.235 local terms energy: -135.243527 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -26.437 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -564.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184644 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -156.481 Base-Backbone interact. energy: -1.022 local terms energy: -150.033131 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -446.326306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.326306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.697915 (E_RNA) where: Base-Base interactions energy: -325.856 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.374 local terms energy: -126.468044 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 6.372 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -506.675180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.675180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355891 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -141.020 Base-Backbone interact. energy: 0.060 local terms energy: -135.289813 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -427.439777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.739755 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.672 local terms energy: -121.836328 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -441.820752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.820752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.788026 (E_RNA) where: Base-Base interactions energy: -330.237 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.061 local terms energy: -119.490210 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -467.390675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.390675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.896105 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -128.849 Base-Backbone interact. energy: -1.037 local terms energy: -118.118943 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -363.142586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.142586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135405 (E_RNA) where: Base-Base interactions energy: -269.209 where: short stacking energy: -96.185 Base-Backbone interact. energy: -1.036 local terms energy: -107.890543 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 14.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -538.429780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.429780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440257 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -154.706 Base-Backbone interact. energy: -1.325 local terms energy: -151.566025 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -489.466069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.466069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.559467 (E_RNA) where: Base-Base interactions energy: -356.880 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.364 local terms energy: -137.315438 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 5.093 (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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -575.328577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428694 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.404 local terms energy: -150.832509 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -485.311649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.565192 (E_RNA) where: Base-Base interactions energy: -366.115 where: short stacking energy: -135.425 Base-Backbone interact. energy: 0.020 local terms energy: -124.469510 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -509.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271762 (E_RNA) where: Base-Base interactions energy: -369.257 where: short stacking energy: -133.541 Base-Backbone interact. energy: 0.290 local terms energy: -144.304682 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -39.036 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: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -428.955851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.955851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.090900 (E_RNA) where: Base-Base interactions energy: -319.414 where: short stacking energy: -128.385 Base-Backbone interact. energy: 0.115 local terms energy: -119.791819 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 10.135 (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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -463.637576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.637576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.142911 (E_RNA) where: Base-Base interactions energy: -329.393 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.004 local terms energy: -140.745456 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -422.521864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.521864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686297 (E_RNA) where: Base-Base interactions energy: -322.488 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.047 local terms energy: -115.151778 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 15.164 (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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -474.117329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.117329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.242772 (E_RNA) where: Base-Base interactions energy: -356.495 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.743 local terms energy: -123.004615 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -36.269 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -364.862848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.847868 (E_RNA) where: Base-Base interactions energy: -279.519 where: short stacking energy: -107.856 Base-Backbone interact. energy: -1.529 local terms energy: -99.799982 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 15.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -535.494145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808165 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -149.402 Base-Backbone interact. energy: -1.320 local terms energy: -150.160846 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -577.519863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801942 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.928 local terms energy: -155.323051 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -488.549704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.549704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843691 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.185 local terms energy: -131.543147 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 4.294 (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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -514.020152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.020152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.888220 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.190 local terms energy: -137.418111 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -480.391455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.391455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.660170 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.031 local terms energy: -115.466179 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -457.411023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.411023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.653349 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -119.947 Base-Backbone interact. energy: -0.002 local terms energy: -129.979145 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -437.094081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.506075 (E_RNA) where: Base-Base interactions energy: -314.428 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.134 local terms energy: -130.944413 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -496.231547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.231547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.578678 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.261 local terms energy: -133.159409 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -378.586734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.586734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.407472 (E_RNA) where: Base-Base interactions energy: -300.009 where: short stacking energy: -105.404 Base-Backbone interact. energy: -1.744 local terms energy: -97.654463 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 20.821 (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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -366.685919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.685919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554675 (E_RNA) where: Base-Base interactions energy: -281.561 where: short stacking energy: -103.036 Base-Backbone interact. energy: -2.335 local terms energy: -97.659204 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 14.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -573.771938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244686 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.641 local terms energy: -152.340671 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -538.577883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.577883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541767 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -148.917 Base-Backbone interact. energy: -1.313 local terms energy: -153.919991 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 5.964 (S_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: 14 Temperature: 1.000000 Total energy: -537.816210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.339723 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.267 local terms energy: -150.406914 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -458.823211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.072365 (E_RNA) where: Base-Base interactions energy: -326.909 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.188 local terms energy: -137.975471 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -530.985882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346755 (E_RNA) where: Base-Base interactions energy: -396.356 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.004 local terms energy: -134.987064 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -38.545 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -460.843762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.843762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984147 (E_RNA) where: Base-Base interactions energy: -354.439 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.047 local terms energy: -109.498025 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -539.144488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.144488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.726066 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.006 local terms energy: -130.092651 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -419.074806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.074806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.512519 (E_RNA) where: Base-Base interactions energy: -310.408 where: short stacking energy: -122.199 Base-Backbone interact. energy: -1.526 local terms energy: -119.579172 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -437.321668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.321668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.926087 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -123.784 Base-Backbone interact. energy: -1.054 local terms energy: -117.741164 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 11.604 (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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -425.050242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.050242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.981111 (E_RNA) where: Base-Base interactions energy: -322.689 where: short stacking energy: -120.013 Base-Backbone interact. energy: -0.386 local terms energy: -112.906258 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 10.931 (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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -585.426523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469265 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.184 local terms energy: -160.960067 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -533.816237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669094 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.113 local terms energy: -144.383565 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -536.735103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.735103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587982 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.361 local terms energy: -148.534901 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -538.576108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.576108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351716 (E_RNA) where: Base-Base interactions energy: -402.107 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.453 local terms energy: -136.792104 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -449.676283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.676283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.487867 (E_RNA) where: Base-Base interactions energy: -332.690 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.378 local terms energy: -122.419769 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 5.812 (S_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: 15 Temperature: 1.150000 Total energy: -569.950245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.950245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717338 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.001 local terms energy: -147.599764 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.019 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: 15 Temperature: 1.200000 Total energy: -470.325460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.955310 (E_RNA) where: Base-Base interactions energy: -355.358 where: short stacking energy: -132.437 Base-Backbone interact. energy: 4.658 local terms energy: -123.470029 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -482.339458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.339458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683448 (E_RNA) where: Base-Base interactions energy: -369.157 where: short stacking energy: -136.160 Base-Backbone interact. energy: 1.083 local terms energy: -115.609115 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -427.750303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.750303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.765342 (E_RNA) where: Base-Base interactions energy: -314.012 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.057 local terms energy: -118.695918 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -508.012623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.004678 (E_RNA) where: Base-Base interactions energy: -381.086 where: short stacking energy: -147.812 Base-Backbone interact. energy: -1.056 local terms energy: -126.862697 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -545.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711562 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -146.748 Base-Backbone interact. energy: 2.399 local terms energy: -149.059696 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -576.475512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963352 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.189 local terms energy: -151.564636 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -543.561146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809621 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.056 local terms energy: -143.101883 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -41.134 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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -517.775727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.090243 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.533 local terms energy: -140.173860 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -569.565188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847292 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.691 local terms energy: -144.532397 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.631 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: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -460.917206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.917206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.223573 (E_RNA) where: Base-Base interactions energy: -341.937 where: short stacking energy: -119.877 Base-Backbone interact. energy: 0.169 local terms energy: -122.455594 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -492.688867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.688867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.664572 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -144.785 Base-Backbone interact. energy: -1.234 local terms energy: -121.687009 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -471.861811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.861811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.681267 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.251 local terms energy: -127.157350 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -532.924581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.924581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379314 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.594 local terms energy: -139.557300 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -422.447164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.447164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.915810 (E_RNA) where: Base-Base interactions energy: -320.464 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.428 local terms energy: -113.024286 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -555.303765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.303765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680129 (E_RNA) where: Base-Base interactions energy: -400.790 where: short stacking energy: -146.450 Base-Backbone interact. energy: 0.439 local terms energy: -156.329091 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.234 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -581.006050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485103 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.212 local terms energy: -150.046999 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -45.169 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -546.762678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.762678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273600 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.174 local terms energy: -146.011168 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -39.507 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -581.402970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581774 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.003 local terms energy: -154.916726 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -46.734 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: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -517.496004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.496004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.398030 (E_RNA) where: Base-Base interactions energy: -373.269 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.757 local terms energy: -146.843076 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -524.287726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807703 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -156.952 Base-Backbone interact. energy: -1.061 local terms energy: -123.889114 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -442.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.820926 (E_RNA) where: Base-Base interactions energy: -334.721 where: short stacking energy: -108.543 Base-Backbone interact. energy: 1.071 local terms energy: -114.171822 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -540.630560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.630560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153462 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.261 local terms energy: -137.020829 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -43.374 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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -471.509399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.509399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.395518 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.828 local terms energy: -111.987450 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.286 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -435.577736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.577736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.948578 (E_RNA) where: Base-Base interactions energy: -317.737 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.165 local terms energy: -126.045913 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 8.371 (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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -589.168532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246614 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.811 local terms energy: -155.964683 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.422836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626988 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -149.146 Base-Backbone interact. energy: 0.146 local terms energy: -150.513693 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -588.661185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.661185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850373 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -158.691188 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.261 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -537.579841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.579841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010064 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.016 local terms energy: -156.518449 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -526.596382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296825 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.242 local terms energy: -135.223053 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -43.867 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -497.151292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063603 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.940 local terms energy: -132.822927 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 4.912 (S_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: 18 Temperature: 1.200000 Total energy: -537.944248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.944248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931321 (E_RNA) where: Base-Base interactions energy: -394.687 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.341 local terms energy: -143.902989 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -433.540562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.540562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.324443 (E_RNA) where: Base-Base interactions energy: -329.770 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.885 local terms energy: -112.669582 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 9.784 (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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -485.052509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.409800 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -130.044 Base-Backbone interact. energy: -0.240 local terms energy: -118.663199 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -34.190 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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -440.204897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.204897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.464074 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -131.708 Base-Backbone interact. energy: 1.573 local terms energy: -133.466813 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 12.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -596.366134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675876 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.305 local terms energy: -155.864408 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -606.923895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192336 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -176.242 Base-Backbone interact. energy: -0.239 local terms energy: -161.040246 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -536.196776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.020906 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.390 local terms energy: -145.127912 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -530.512440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.074192 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.748 local terms energy: -140.033060 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -534.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.207961 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.009 local terms energy: -136.079221 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -564.602180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891099 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.426 local terms energy: -153.327722 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -45.865 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -474.344832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.344832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.576249 (E_RNA) where: Base-Base interactions energy: -347.583 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.525 local terms energy: -137.468785 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 11.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -495.067221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.843503 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -137.488 Base-Backbone interact. energy: 1.438 local terms energy: -115.944800 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -410.002942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.002942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.217747 (E_RNA) where: Base-Base interactions energy: -298.965 where: short stacking energy: -111.616 Base-Backbone interact. energy: -0.464 local terms energy: -119.788477 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -408.524969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.524969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.953086 (E_RNA) where: Base-Base interactions energy: -308.076 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.105 local terms energy: -109.772142 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -603.732822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898606 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.002 local terms energy: -168.213554 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -53.107 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -586.762896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.088682 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.915 local terms energy: -155.185021 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -532.950034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.950034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.004943 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -148.484 Base-Backbone interact. energy: 0.601 local terms energy: -150.709919 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -39.946 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -529.036451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.036451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.262674 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -149.211 Base-Backbone interact. energy: 2.830 local terms energy: -140.145325 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -553.254820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434927 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.890 local terms energy: -146.181584 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -523.271153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.703026 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.004 local terms energy: -136.233152 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -517.805411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.805411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386185 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.716 local terms energy: -129.396784 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -37.257 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -486.800117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.800117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.734167 (E_RNA) where: Base-Base interactions energy: -357.134 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.886 local terms energy: -132.714200 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -412.791940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.791940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.506119 (E_RNA) where: Base-Base interactions energy: -304.621 where: short stacking energy: -117.125 Base-Backbone interact. energy: 0.777 local terms energy: -114.662577 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -392.787133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.215788 (E_RNA) where: Base-Base interactions energy: -302.954 where: short stacking energy: -120.410 Base-Backbone interact. energy: -1.090 local terms energy: -97.171870 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -606.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900947 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.003 local terms energy: -163.788239 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.183 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -591.317806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.362468 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -159.565 Base-Backbone interact. energy: -1.349 local terms energy: -160.510132 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -546.867486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.523041 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -151.297 Base-Backbone interact. energy: 2.035 local terms energy: -143.723374 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -565.050354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278270 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.274 local terms energy: -151.206298 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -44.851 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -532.374306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.374306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439833 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.065 local terms energy: -148.863326 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -514.301756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.494796 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -145.895 Base-Backbone interact. energy: 2.530 local terms energy: -136.045369 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -538.912197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.912197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990829 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.002 local terms energy: -141.891877 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -43.437 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -483.908137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.908137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.859429 (E_RNA) where: Base-Base interactions energy: -369.743 where: short stacking energy: -128.023 Base-Backbone interact. energy: -1.281 local terms energy: -117.835641 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -414.073379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.073379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.943645 (E_RNA) where: Base-Base interactions energy: -298.972 where: short stacking energy: -109.902 Base-Backbone interact. energy: 3.664 local terms energy: -125.635602 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 6.870 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -390.645026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.645026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.863723 (E_RNA) where: Base-Base interactions energy: -301.941 where: short stacking energy: -116.563 Base-Backbone interact. energy: -1.161 local terms energy: -103.761681 where: bonds (distance) C4'-P energy: -8.896 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 16.219 (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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -608.585879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.661697 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -165.554 Base-Backbone interact. energy: 0.216 local terms energy: -166.899685 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -582.685173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075309 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -162.065 Base-Backbone interact. energy: -1.271 local terms energy: -157.599466 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -575.005668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353321 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.262 local terms energy: -153.874511 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -544.008265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554463 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.153 local terms energy: -138.369420 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -514.605150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.412622 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -145.240 Base-Backbone interact. energy: 0.938 local terms energy: -138.003889 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -525.512224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.512224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002041 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -148.187 Base-Backbone interact. energy: -0.256 local terms energy: -140.512287 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -543.816556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.402418 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.005 local terms energy: -145.401767 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.163 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -483.172447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.247139 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.919 local terms energy: -119.728315 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -408.422097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.422097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.703764 (E_RNA) where: Base-Base interactions energy: -291.482 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.312 local terms energy: -123.910241 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 7.282 (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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -395.405845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.405845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.333530 (E_RNA) where: Base-Base interactions energy: -285.194 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.756 local terms energy: -118.382918 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -612.597179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.597179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.825875 (E_RNA) where: Base-Base interactions energy: -446.517 where: short stacking energy: -176.553 Base-Backbone interact. energy: -0.001 local terms energy: -166.308671 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -51.266 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -583.721640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.721640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922336 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -161.176 Base-Backbone interact. energy: 1.290 local terms energy: -158.561295 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -572.359093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438468 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.906 local terms energy: -141.249566 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -45.522 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.566830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.566830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629493 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -137.634 Base-Backbone interact. energy: 2.416 local terms energy: -151.852912 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -565.227477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573849 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.531 local terms energy: -147.134649 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -569.995409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519056 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.126 local terms energy: -150.706931 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -48.063 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -509.972640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632316 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -142.984 Base-Backbone interact. energy: 1.187 local terms energy: -140.079608 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -38.269 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -431.020991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.020991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.828492 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.445 local terms energy: -118.762763 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -493.695545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.695545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928553 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.610 local terms energy: -106.099278 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -393.315492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.315492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.003404 (E_RNA) where: Base-Base interactions energy: -284.367 where: short stacking energy: -108.888 Base-Backbone interact. energy: -1.143 local terms energy: -119.493401 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -610.265043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.472580 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.001 local terms energy: -170.379463 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -582.652927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883602 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.656 local terms energy: -151.754033 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -585.921564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.148721 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.244 local terms energy: -167.496390 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -46.442 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: 24 Temperature: 1.050000 Total energy: -518.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902812 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -153.904 Base-Backbone interact. energy: 0.982 local terms energy: -135.061376 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -567.531470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678155 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.469 local terms energy: -153.344842 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -570.633200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.633200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109468 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.000 local terms energy: -149.578115 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -512.840007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.840007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373795 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -142.082 Base-Backbone interact. energy: 4.210 local terms energy: -136.012609 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -426.322034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.322034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.219020 (E_RNA) where: Base-Base interactions energy: -312.810 where: short stacking energy: -108.368 Base-Backbone interact. energy: -0.258 local terms energy: -120.150492 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -499.487576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.487576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728869 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.776 local terms energy: -127.965884 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -413.006390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.006390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.451320 (E_RNA) where: Base-Base interactions energy: -310.743 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.577 local terms energy: -116.131638 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -609.914606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.245173 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.076 local terms energy: -169.229140 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -581.423160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597668 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.168 local terms energy: -156.724124 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -576.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299263 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.354 local terms energy: -142.797247 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -570.299694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650234 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.812 local terms energy: -149.160838 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -44.329 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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -507.370980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.370980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.534183 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -146.589 Base-Backbone interact. energy: 0.806 local terms energy: -122.014731 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -568.337049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.337049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602077 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.122 local terms energy: -149.188233 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -513.450824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.450824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.110830 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.237 local terms energy: -135.997364 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -37.393 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -486.681254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.681254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.971054 (E_RNA) where: Base-Base interactions energy: -361.111 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.880 local terms energy: -127.317955 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -409.272289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.272289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.601902 (E_RNA) where: Base-Base interactions energy: -300.234 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.656 local terms energy: -114.711547 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -412.712782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.712782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.364500 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -118.658 Base-Backbone interact. energy: -1.105 local terms energy: -111.093696 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -600.830033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.922848 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.000 local terms energy: -167.451293 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.093 (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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -580.164512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324967 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.308 local terms energy: -152.095711 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -571.306553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858441 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.550 local terms energy: -157.606512 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -45.726 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -556.083790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390752 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.129 local terms energy: -142.940646 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -43.185 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -577.522906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948163 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.007 local terms energy: -148.441693 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -518.190011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.190011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530787 (E_RNA) where: Base-Base interactions energy: -385.130 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.299 local terms energy: -134.101695 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -513.747970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.428522 (E_RNA) where: Base-Base interactions energy: -385.287 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.648 local terms energy: -128.493366 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.705 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -499.801344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.801344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646737 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -146.423 Base-Backbone interact. energy: -1.390 local terms energy: -130.034580 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -385.491744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.491744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.925945 (E_RNA) where: Base-Base interactions energy: -278.981 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.917 local terms energy: -115.028072 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 9.434 (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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -423.371484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.371484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700038 (E_RNA) where: Base-Base interactions energy: -323.265 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.009 local terms energy: -103.426329 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -612.393145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.393145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663065 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -179.241 Base-Backbone interact. energy: -0.003 local terms energy: -165.248671 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.503 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -579.267605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743935 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.352 local terms energy: -157.850521 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -580.105284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185354 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -162.681 Base-Backbone interact. energy: 0.451 local terms energy: -155.686457 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -587.014419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282318 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.011 local terms energy: -149.554230 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -539.076966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.076966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.896062 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.520 local terms energy: -138.865878 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -501.184544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.184544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.240547 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.017 local terms energy: -131.765024 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 2.056 (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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -521.877408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.877408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625602 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.346 local terms energy: -141.644328 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -513.656108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.656108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.768862 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.670 local terms energy: -138.776782 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -410.591047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111904 (E_RNA) where: Base-Base interactions energy: -303.539 where: short stacking energy: -119.903 Base-Backbone interact. energy: -0.310 local terms energy: -112.262570 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -405.063868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.063868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.137729 (E_RNA) where: Base-Base interactions energy: -291.720 where: short stacking energy: -106.668 Base-Backbone interact. energy: 0.835 local terms energy: -120.253169 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -26.912 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -601.607049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800385 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.303 local terms energy: -166.771779 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.477 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -586.449066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690602 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.244 local terms energy: -157.779605 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -575.492749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088772 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.127 local terms energy: -152.989563 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.596 (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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -587.060041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196060 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.001 local terms energy: -149.360237 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -555.755411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.755411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.072561 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.159 local terms energy: -153.702163 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -509.806885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.806885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155543 (E_RNA) where: Base-Base interactions energy: -375.547 where: short stacking energy: -133.641 Base-Backbone interact. energy: -0.042 local terms energy: -135.743096 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -505.287811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.287811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.881432 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.467 local terms energy: -138.739672 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -525.123354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.123354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640372 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -149.103 Base-Backbone interact. energy: 2.308 local terms energy: -137.619749 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -40.461 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -458.944224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.944224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.092909 (E_RNA) where: Base-Base interactions energy: -342.027 where: short stacking energy: -129.695 Base-Backbone interact. energy: -0.717 local terms energy: -120.349230 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -401.524099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.747560 (E_RNA) where: Base-Base interactions energy: -294.560 where: short stacking energy: -112.562 Base-Backbone interact. energy: -1.125 local terms energy: -116.062835 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -609.768964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.768964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282557 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.000 local terms energy: -169.355989 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -573.331596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548990 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -162.395 Base-Backbone interact. energy: 1.273 local terms energy: -150.465054 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -573.647749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872282 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.411 local terms energy: -156.323653 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -558.336674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428035 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.359 local terms energy: -148.282391 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -45.569 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -578.226225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421684 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.042 local terms energy: -154.762510 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -527.099393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.099393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.251829 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.492 local terms energy: -145.010409 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -513.654253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.654253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.654396 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.140 local terms energy: -122.832513 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -485.092230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.092230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302100 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -124.214 Base-Backbone interact. energy: 0.544 local terms energy: -129.722641 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -502.733904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.644923 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -145.693 Base-Backbone interact. energy: -1.190 local terms energy: -133.319012 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -418.245761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.245761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.909951 (E_RNA) where: Base-Base interactions energy: -302.639 where: short stacking energy: -116.553 Base-Backbone interact. energy: -0.600 local terms energy: -124.670874 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 9.664 (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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -611.696285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.696285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180860 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -176.602 Base-Backbone interact. energy: -0.001 local terms energy: -167.294115 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -52.477 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -585.768367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986449 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.333 local terms energy: -154.468770 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.299 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -571.441429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.441429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690903 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.350 local terms energy: -145.486052 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -43.938 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -569.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467471 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.614 local terms energy: -146.421421 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -577.606546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.606546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383880 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.239 local terms energy: -153.666892 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -526.404487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.404487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345416 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.580 local terms energy: -147.667232 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -510.203020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.203020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562185 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -138.749 Base-Backbone interact. energy: -0.313 local terms energy: -127.908473 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -514.263804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.263804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830442 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -141.842 Base-Backbone interact. energy: 3.349 local terms energy: -132.662362 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -509.807790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078471 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -134.705 Base-Backbone interact. energy: -0.218 local terms energy: -141.796205 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -436.445512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.445512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.499359 (E_RNA) where: Base-Base interactions energy: -327.462 where: short stacking energy: -131.769 Base-Backbone interact. energy: -0.336 local terms energy: -115.701837 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -608.627917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657642 (E_RNA) where: Base-Base interactions energy: -448.310 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.002 local terms energy: -160.345408 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -49.940 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -584.720420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982558 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.712 local terms energy: -158.233338 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -577.479674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.479674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714614 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.337 local terms energy: -162.478593 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -45.298 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -590.236073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.236073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524365 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.002 local terms energy: -161.491286 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -565.594772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243562 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.790 local terms energy: -157.292942 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -45.048 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -549.785059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955486 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.176 local terms energy: -142.205415 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -496.767990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.767990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.343058 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.454 local terms energy: -114.333653 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -515.644748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.644748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.832854 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -142.534 Base-Backbone interact. energy: 0.398 local terms energy: -134.708789 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 3.188 (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: 31 Temperature: 1.300000 Total energy: -501.210604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.210604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088256 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.230 local terms energy: -137.801915 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -445.720671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.720671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.331961 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -117.566 Base-Backbone interact. energy: 2.966 local terms energy: -121.033702 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -34.611 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -598.371605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081156 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.582 local terms energy: -170.284198 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -575.197446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611013 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.722 local terms energy: -152.533097 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.433 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -571.744631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281675 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.358 local terms energy: -141.891290 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -585.238890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.238890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855625 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -154.750654 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.553 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -571.207352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470078 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.276 local terms energy: -152.180810 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -45.463 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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -557.771578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075307 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.501 local terms energy: -148.343768 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -525.846785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.412791 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -146.321 Base-Backbone interact. energy: 1.233 local terms energy: -136.246582 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.566 (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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -507.504494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.504494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.211141 (E_RNA) where: Base-Base interactions energy: -369.986 where: short stacking energy: -135.622 Base-Backbone interact. energy: 0.764 local terms energy: -139.988931 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -472.718373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.718373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.910346 (E_RNA) where: Base-Base interactions energy: -341.575 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.139 local terms energy: -137.195704 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -447.090214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.252154 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.803 local terms energy: -115.848989 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -609.022742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070353 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.003 local terms energy: -165.579434 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.048 (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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -577.582655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930881 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.336 local terms energy: -152.122788 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -573.957427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345694 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.291 local terms energy: -153.618749 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -44.339 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -569.805946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.805946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.870334 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.434 local terms energy: -154.382842 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -577.629339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844805 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.127 local terms energy: -152.802249 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.214 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -548.152545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455469 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.087 local terms energy: -141.189073 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -512.604276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.604276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020123 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -141.763 Base-Backbone interact. energy: 0.863 local terms energy: -139.934122 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -474.471163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.277529 (E_RNA) where: Base-Base interactions energy: -353.521 where: short stacking energy: -122.694 Base-Backbone interact. energy: -0.151 local terms energy: -122.605800 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -529.931928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.931928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.444736 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -149.274 Base-Backbone interact. energy: 0.872 local terms energy: -143.232939 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -40.957 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -469.376391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.376391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.871721 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -139.571 Base-Backbone interact. energy: 1.082 local terms energy: -119.713534 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -591.181241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421951 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.293 local terms energy: -161.845968 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.920999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.920999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274459 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.004 local terms energy: -162.142759 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -52.543 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -573.664728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952769 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.272 local terms energy: -144.321580 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -569.085590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815981 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.616 local terms energy: -148.229919 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -45.124 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -583.228450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404515 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.530 local terms energy: -155.535819 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -534.424364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062238 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.493 local terms energy: -133.351559 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -492.369691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.369691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.462476 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -135.409 Base-Backbone interact. energy: 1.837 local terms energy: -132.551288 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -513.407899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.407899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309244 (E_RNA) where: Base-Base interactions energy: -384.665 where: short stacking energy: -141.999 Base-Backbone interact. energy: 1.280 local terms energy: -130.923876 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -539.311205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.311205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.137318 (E_RNA) where: Base-Base interactions energy: -394.053 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.018 local terms energy: -147.097404 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 1.826 (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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -427.536734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.536734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.639811 (E_RNA) where: Base-Base interactions energy: -332.742 where: short stacking energy: -114.455 Base-Backbone interact. energy: 3.394 local terms energy: -102.291424 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 4.103 (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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -588.548670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705045 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.220 local terms energy: -161.603854 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.262 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: 35 Temperature: 0.950000 Total energy: -603.688582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.688582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.743892 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.298 local terms energy: -166.494725 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -575.790369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972376 (E_RNA) where: Base-Base interactions energy: -421.858 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.193 local terms energy: -153.921389 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -592.123153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278809 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -165.932 Base-Backbone interact. energy: 2.643 local terms energy: -165.678810 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.846 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -557.849293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.024700 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.684 local terms energy: -139.883187 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -41.873 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -518.733368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.733368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028714 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.583 local terms energy: -134.293394 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -526.047368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.920684 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.281 local terms energy: -139.375602 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -43.082 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -524.750634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345620 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -151.735 Base-Backbone interact. energy: 0.088 local terms energy: -127.301864 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -43.382 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -496.652644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.677092 (E_RNA) where: Base-Base interactions energy: -371.742 where: short stacking energy: -137.923 Base-Backbone interact. energy: 0.147 local terms energy: -126.330389 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -434.525350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.525350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.726326 (E_RNA) where: Base-Base interactions energy: -332.493 where: short stacking energy: -124.162 Base-Backbone interact. energy: 0.847 local terms energy: -108.080234 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -608.973586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.126913 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.004 local terms energy: -171.596023 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -576.923226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998884 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.221 local terms energy: -151.454384 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -599.631969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848269 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.001 local terms energy: -158.976005 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -568.414849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668394 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.200 local terms energy: -152.371793 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -45.028 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -564.031411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327206 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.362 local terms energy: -151.668316 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -520.980944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.980944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253332 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -138.966 Base-Backbone interact. energy: 2.727 local terms energy: -139.930958 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -534.163277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853091 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.003 local terms energy: -143.311581 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -512.563983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.563983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848588 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.653 local terms energy: -121.865952 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -507.440579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.440579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459435 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.144 local terms energy: -131.357805 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -437.283552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.283552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.771612 (E_RNA) where: Base-Base interactions energy: -333.734 where: short stacking energy: -117.121 Base-Backbone interact. energy: 6.816 local terms energy: -113.853137 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -30.573 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -602.745490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841664 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.008 local terms energy: -165.431421 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.096 (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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -597.949851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115008 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.636 local terms energy: -154.606978 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.376 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -570.059864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.059864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134690 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.393 local terms energy: -149.957239 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -43.880 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -566.123077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.123077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318794 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.521 local terms energy: -153.570290 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -560.840004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353251 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -152.217 Base-Backbone interact. energy: 0.798 local terms energy: -146.374582 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -540.866216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.866216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580458 (E_RNA) where: Base-Base interactions energy: -389.842 where: short stacking energy: -141.889 Base-Backbone interact. energy: 0.004 local terms energy: -151.742821 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -513.089302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.089302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.623911 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -138.150 Base-Backbone interact. energy: 1.428 local terms energy: -129.891764 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -36.975 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -490.410555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.410555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216740 (E_RNA) where: Base-Base interactions energy: -367.124 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.211 local terms energy: -124.881289 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -514.786292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.786292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380943 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.228 local terms energy: -129.297730 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -409.356791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.356791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.839138 (E_RNA) where: Base-Base interactions energy: -294.701 where: short stacking energy: -108.828 Base-Backbone interact. energy: 3.055 local terms energy: -124.192464 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 6.482 (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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -601.245079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526588 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -171.104 Base-Backbone interact. energy: 1.188 local terms energy: -158.251752 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -606.122042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357351 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.413 local terms energy: -163.116944 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -570.443439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.443439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690836 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.801 local terms energy: -152.479264 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -43.010 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: 38 Temperature: 1.050000 Total energy: -565.804545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.804545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485317 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.377 local terms energy: -138.848928 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -568.972192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.441488 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.289 local terms energy: -139.880395 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -49.075 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: 38 Temperature: 1.150000 Total energy: -557.234969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.497422 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.425 local terms energy: -140.701225 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -507.129413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.841761 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -140.701 Base-Backbone interact. energy: 0.284 local terms energy: -124.402735 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -503.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558564 (E_RNA) where: Base-Base interactions energy: -377.142 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.378 local terms energy: -127.038545 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -38.551 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: 38 Temperature: 1.300000 Total energy: -521.544639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.544639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847026 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -150.059 Base-Backbone interact. energy: 1.082 local terms energy: -132.100934 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -462.671491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.671491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161410 (E_RNA) where: Base-Base interactions energy: -354.137 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.100 local terms energy: -109.923660 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -7.808 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -35.576 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -600.810614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043348 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.871 local terms energy: -163.264971 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -580.189649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451296 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.094 local terms energy: -157.986683 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -44.799 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -591.470976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849261 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.567862 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.566 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -590.479708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871875 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -160.277715 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -552.023197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.023197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194703 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -152.937 Base-Backbone interact. energy: 0.922 local terms energy: -140.042422 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -44.253 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -508.324508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.324508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410981 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -139.931 Base-Backbone interact. energy: -1.174 local terms energy: -131.659377 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 4.086 (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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -548.868009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.868009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214165 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.235 local terms energy: -136.802079 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -531.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.708192 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.499 local terms energy: -129.222822 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -41.943 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -495.330054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.616351 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.163 local terms energy: -127.831327 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -483.292918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.471099 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -132.070 Base-Backbone interact. energy: 0.562 local terms energy: -120.489318 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -34.042 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: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -590.572754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836516 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -163.109 Base-Backbone interact. energy: -1.067 local terms energy: -161.840744 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -601.499401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777870 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.087 local terms energy: -159.130595 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.721 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -604.484403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.548485 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.003 local terms energy: -162.590025 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -600.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200113 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.172 local terms energy: -156.929053 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -51.651 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -566.517299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599829 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.043 local terms energy: -143.821377 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -43.703 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -523.506773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.506773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.827622 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -141.171 Base-Backbone interact. energy: 1.536 local terms energy: -146.224365 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -551.718739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.718739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206927 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.433 local terms energy: -143.598378 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -543.208869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.208869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.898083 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.604 local terms energy: -148.814451 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -44.287 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -518.375796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.375796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397059 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -142.696 Base-Backbone interact. energy: 0.238 local terms energy: -129.068415 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -478.890435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970853 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.079 local terms energy: -117.393542 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -590.153427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357502 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.202 local terms energy: -152.984311 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -602.032885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442304 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.001 local terms energy: -162.333655 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -52.414 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -599.710348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907857 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.281 local terms energy: -167.367541 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -598.678052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860177 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.156 local terms energy: -162.190175 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -565.469949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702920 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.441 local terms energy: -152.581101 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.082 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -570.980366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101399 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.156 local terms energy: -143.677721 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.505 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -514.223018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139507 (E_RNA) where: Base-Base interactions energy: -377.128 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.080 local terms energy: -138.932057 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -531.049196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.049196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498063 (E_RNA) where: Base-Base interactions energy: -402.552 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.460 local terms energy: -128.485827 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -46.146 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -512.149589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.149589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.980328 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -141.802 Base-Backbone interact. energy: 0.502 local terms energy: -121.850912 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -493.447716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.447716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684903 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -131.442 Base-Backbone interact. energy: 1.322 local terms energy: -123.823308 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -601.131027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427508 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.446 local terms energy: -160.797839 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -583.924634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385564 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.145 local terms energy: -164.048808 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -587.373312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529125 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.003 local terms energy: -157.657950 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -593.806046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219443 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.289 local terms energy: -157.593961 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.269 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -569.604304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033351 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.616 local terms energy: -149.039262 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -557.169233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.169233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009872 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.262 local terms energy: -148.727238 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -44.912 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -544.029031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.747336 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.168 local terms energy: -146.149989 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -480.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.285365 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.124 local terms energy: -118.645536 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -478.243723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.243723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.086613 (E_RNA) where: Base-Base interactions energy: -340.853 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.023 local terms energy: -139.211406 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -498.628478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.628478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.372298 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.153 local terms energy: -122.818098 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.294 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -599.581944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.581944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774399 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.332 local terms energy: -156.769886 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -588.916827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356871 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.173 local terms energy: -156.119467 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.991 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -570.353496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690242 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.237 local terms energy: -157.736005 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -45.840 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -576.919124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089935 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.001 local terms energy: -138.404193 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -561.393447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.393447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563466 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.617 local terms energy: -148.200274 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -43.867 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -551.294959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456481 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.381 local terms energy: -132.863029 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -548.397465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573297 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.227 local terms energy: -152.537935 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -485.548950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.835015 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.006 local terms energy: -115.205801 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -472.744633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.744633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.058039 (E_RNA) where: Base-Base interactions energy: -345.766 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.393 local terms energy: -138.341889 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -492.753216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.753216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.452173 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -134.165 Base-Backbone interact. energy: -1.589 local terms energy: -132.602217 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 2.699 (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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -598.604501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.604501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815192 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.122 local terms energy: -162.475292 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -599.489706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740842 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.898343 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -51.915 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -590.664093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801355 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.838 local terms energy: -152.006230 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -572.893594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269430 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.082 local terms energy: -152.696507 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -561.367387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643394 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -151.089 Base-Backbone interact. energy: 1.791 local terms energy: -147.842251 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -557.102334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.102334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339587 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -154.775 Base-Backbone interact. energy: 0.082 local terms energy: -145.358176 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -538.744787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.129420 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.215 local terms energy: -140.543732 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -490.705538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763124 (E_RNA) where: Base-Base interactions energy: -367.117 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.191 local terms energy: -124.455321 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -477.712827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.712827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.565619 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -124.379 Base-Backbone interact. energy: 1.391 local terms energy: -124.917711 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -468.487013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.758548 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -144.551 Base-Backbone interact. energy: 1.334 local terms energy: -124.191759 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -602.841669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991748 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.083 local terms energy: -160.064874 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -601.106578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623019 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.005 local terms energy: -164.657897 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -601.250231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895256 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.291 local terms energy: -160.114629 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -562.160239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369427 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -164.687 Base-Backbone interact. energy: 0.161 local terms energy: -138.970700 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -566.463229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.463229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855359 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.031 local terms energy: -146.869046 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -565.850975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.850975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093724 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -165.060 Base-Backbone interact. energy: 0.372 local terms energy: -138.422795 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -544.829791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.829791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.980081 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -146.121 Base-Backbone interact. energy: 1.117 local terms energy: -143.405541 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -44.313 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -488.653026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.653026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651937 (E_RNA) where: Base-Base interactions energy: -366.936 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.159 local terms energy: -123.557252 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -475.528756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.528756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.141659 (E_RNA) where: Base-Base interactions energy: -349.442 where: short stacking energy: -130.338 Base-Backbone interact. energy: 0.343 local terms energy: -128.042174 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -475.986164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.986164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327870 (E_RNA) where: Base-Base interactions energy: -351.156 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.271 local terms energy: -130.388294 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -601.900769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046321 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.002 local terms energy: -166.215881 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.146 (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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -610.623168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.974144 (E_RNA) where: Base-Base interactions energy: -452.563 where: short stacking energy: -176.822 Base-Backbone interact. energy: -0.000 local terms energy: -158.410878 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -589.754543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134095 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.000 local terms energy: -159.676376 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -567.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651628 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -159.025 Base-Backbone interact. energy: -1.201 local terms energy: -150.699409 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -573.871231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151370 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.077 local terms energy: -151.565382 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -564.586501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783755 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.075 local terms energy: -148.031141 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -45.837 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -555.150868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.150868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.562164 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.386 local terms energy: -146.831687 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -44.377 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -497.177860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.177860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.127494 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -138.849 Base-Backbone interact. energy: 2.976 local terms energy: -137.244013 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -36.268 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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -493.733056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.733056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.379833 (E_RNA) where: Base-Base interactions energy: -368.477 where: short stacking energy: -133.570 Base-Backbone interact. energy: 1.153 local terms energy: -132.396580 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -467.724813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.724813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.181379 (E_RNA) where: Base-Base interactions energy: -346.281 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.166 local terms energy: -123.734220 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -603.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643388 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.002 local terms energy: -162.150063 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.088 (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: 47 Temperature: 0.950000 Total energy: -596.862300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011188 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.000 local terms energy: -158.572233 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -47.965 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -592.901903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113855 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.002 local terms energy: -163.586730 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.297 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: 47 Temperature: 1.050000 Total energy: -573.449702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732590 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.011 local terms energy: -149.564284 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -49.523 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -565.603015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652597 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.673 local terms energy: -147.289413 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -560.540939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002815 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.335 local terms energy: -143.498012 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -559.284480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575082 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.000 local terms energy: -139.335218 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -499.310748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.039416 (E_RNA) where: Base-Base interactions energy: -363.394 where: short stacking energy: -134.355 Base-Backbone interact. energy: 1.893 local terms energy: -138.538645 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -508.735288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.735288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248386 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.454 local terms energy: -133.464915 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 5.513 (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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -443.696860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.696860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.005893 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -119.832 Base-Backbone interact. energy: 0.644 local terms energy: -113.695206 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -610.297510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.068495 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.289 local terms energy: -173.292103 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -52.090 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -602.470300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673684 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.001 local terms energy: -162.564696 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -595.883609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.883609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981246 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.579 local terms energy: -157.992836 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -586.459632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.459632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577074 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -157.056976 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.173 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -563.059628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403385 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.358 local terms energy: -146.315003 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.681 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: 48 Temperature: 1.150000 Total energy: -558.850972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.722554 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -157.935 Base-Backbone interact. energy: -1.514 local terms energy: -146.457195 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -570.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226804 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.001 local terms energy: -142.473789 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -484.358529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.358529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.344443 (E_RNA) where: Base-Base interactions energy: -360.468 where: short stacking energy: -136.447 Base-Backbone interact. energy: 1.736 local terms energy: -127.612538 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -493.728069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.728069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031282 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.005 local terms energy: -134.320642 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -467.331190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.331190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.858748 (E_RNA) where: Base-Base interactions energy: -359.824 where: short stacking energy: -130.240 Base-Backbone interact. energy: -0.445 local terms energy: -107.589193 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -36.658 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -609.364926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.364926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714650 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.008 local terms energy: -161.116920 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -596.927386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949881 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.044 local terms energy: -160.142677 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.986 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -599.439755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.439755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737513 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.002 local terms energy: -169.029901 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -50.381 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -577.119742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381156 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.042 local terms energy: -154.032594 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -577.159849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519595 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.011 local terms energy: -156.529576 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -565.899963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.252373 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -160.967 Base-Backbone interact. energy: 2.975 local terms energy: -145.522740 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -567.914637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141758 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.000 local terms energy: -140.777464 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -509.258805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.859694 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -146.531 Base-Backbone interact. energy: 0.669 local terms energy: -150.838822 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -496.971968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.971968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.403792 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -135.951 Base-Backbone interact. energy: -0.031 local terms energy: -113.677580 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -480.898502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582589 (E_RNA) where: Base-Base interactions energy: -353.821 where: short stacking energy: -128.051 Base-Backbone interact. energy: 0.824 local terms energy: -128.585054 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.586 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -607.282375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.282375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351370 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.005 local terms energy: -165.859244 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -51.445 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -598.117413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209838 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.004 local terms energy: -165.059889 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -600.766141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.766141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245098 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.003 local terms energy: -169.452933 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -582.702384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827877 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.042 local terms energy: -152.321306 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -45.654 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -557.129135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699094 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.656 local terms energy: -142.834081 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -550.114265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503280 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.175 local terms energy: -142.837627 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -556.237959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900994 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.577 local terms energy: -139.135638 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -551.070270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.070270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078592 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.011 local terms energy: -144.994950 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -500.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063489 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -133.670 Base-Backbone interact. energy: 4.165 local terms energy: -137.684102 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -37.427 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -484.704408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.704408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.308280 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.095 local terms energy: -116.212756 where: bonds (distance) C4'-P energy: -8.916 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -613.424273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.424273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.586043 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.156 local terms energy: -168.577990 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -599.723188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.723188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921226 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.001 local terms energy: -163.478065 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.775601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017916 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.157 local terms energy: -157.356910 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -50.573 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -593.920470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015506 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.001 local terms energy: -155.401289 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.048 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -561.535613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240791 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -163.179 Base-Backbone interact. energy: -1.015 local terms energy: -144.553968 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -45.950 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -545.354361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534051 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.214 local terms energy: -134.912757 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -547.485369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.485369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924781 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.002 local terms energy: -136.630883 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -45.771 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -564.929293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414820 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.044 local terms energy: -144.249357 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -487.823186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.823186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320358 (E_RNA) where: Base-Base interactions energy: -362.949 where: short stacking energy: -138.516 Base-Backbone interact. energy: 0.291 local terms energy: -129.661736 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -41.290 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -475.459581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.459581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.367625 (E_RNA) where: Base-Base interactions energy: -342.401 where: short stacking energy: -133.075 Base-Backbone interact. energy: 1.527 local terms energy: -136.493610 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -618.729893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.729893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.954912 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.000 local terms energy: -170.694160 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -605.617638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.617638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717128 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.000 local terms energy: -166.589985 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.933 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -591.960881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111877 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -168.284 Base-Backbone interact. energy: 0.572 local terms energy: -155.814051 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -587.220663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659228 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.002 local terms energy: -156.380103 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -562.024450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348443 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -159.096 Base-Backbone interact. energy: -1.473 local terms energy: -149.027319 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -557.773213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.165338 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.748 local terms energy: -149.467311 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -566.335213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613652 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.006 local terms energy: -147.077584 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -536.679070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.305585 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.157 local terms energy: -123.800169 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -47.590 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -491.885688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.885688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.259723 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -131.171 Base-Backbone interact. energy: 2.512 local terms energy: -129.822991 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -37.107 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: 52 Temperature: 1.350000 Total energy: -478.950058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.950058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.528907 (E_RNA) where: Base-Base interactions energy: -354.477 where: short stacking energy: -131.111 Base-Backbone interact. energy: 1.626 local terms energy: -127.677125 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.475638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.531187 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.041 local terms energy: -166.612521 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.586 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -607.721567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970063 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.497 local terms energy: -167.975115 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -601.568570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651486 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.122 local terms energy: -159.229475 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.168 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -587.481751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701599 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.043 local terms energy: -148.335791 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -51.392 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -562.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.700327 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.180 local terms energy: -140.770825 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -43.885 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -573.549753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795167 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.001 local terms energy: -148.846373 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -46.178 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -544.321774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731706 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.538 local terms energy: -132.545009 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -44.747 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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -541.261960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424188 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.002 local terms energy: -133.976522 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -494.542818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.725018 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.169 local terms energy: -118.966102 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 1.182 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -463.708392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.708392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.003655 (E_RNA) where: Base-Base interactions energy: -338.360 where: short stacking energy: -131.570 Base-Backbone interact. energy: -0.564 local terms energy: -130.080254 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -35.068 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -614.275484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.428262 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.002 local terms energy: -170.630987 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -600.665643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938720 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.005 local terms energy: -164.374285 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.328 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -593.769894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901892 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.280 local terms energy: -158.105086 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -583.980151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283454 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.001 local terms energy: -156.172840 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.728 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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -584.937929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.937929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174863 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.002 local terms energy: -146.168710 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -50.305 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -546.043663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512219 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.178 local terms energy: -128.997375 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -547.527560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.755458 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.807 local terms energy: -133.184629 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -44.798 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: 54 Temperature: 1.250000 Total energy: -542.049959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.049959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219085 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.001 local terms energy: -136.983039 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -494.877819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.877819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.791156 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -147.430 Base-Backbone interact. energy: 2.632 local terms energy: -109.210086 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -36.478 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -453.180526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.180526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.981928 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.317 local terms energy: -122.571697 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -609.064167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.377742 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.000 local terms energy: -164.571518 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.956 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -599.004841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.004841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302952 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.001 local terms energy: -162.976328 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.723 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -598.204692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.355010 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -173.668 Base-Backbone interact. energy: -0.008 local terms energy: -159.064164 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -585.873536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259927 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.241 local terms energy: -159.838469 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -573.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778049 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -160.428 Base-Backbone interact. energy: 0.413 local terms energy: -151.064547 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -556.339607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714085 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.613 local terms energy: -145.816197 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -544.261240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.770096 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.259 local terms energy: -143.686543 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -512.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739504 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.038 local terms energy: -137.809787 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -526.102419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664387 (E_RNA) where: Base-Base interactions energy: -388.308 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.003 local terms energy: -138.353533 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -43.664 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -452.183429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.183429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.517118 (E_RNA) where: Base-Base interactions energy: -340.452 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.218 local terms energy: -114.846893 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -612.426817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.426817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555028 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.574 local terms energy: -165.840151 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -49.358 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -602.232517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.232517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465541 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.004 local terms energy: -166.932461 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -603.784423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053266 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.003 local terms energy: -161.250105 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -584.846338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154164 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -158.439643 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -48.494 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -567.515510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874366 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.318 local terms energy: -144.326981 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -575.680003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.856027 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.002 local terms energy: -152.525145 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -545.051981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.051981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599766 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.340 local terms energy: -140.788935 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -43.591 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -525.877395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.877395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.006146 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -152.320 Base-Backbone interact. energy: 1.188 local terms energy: -128.864451 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -543.124404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955415 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.752210 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -464.993060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846845 (E_RNA) where: Base-Base interactions energy: -349.292 where: short stacking energy: -130.163 Base-Backbone interact. energy: -1.037 local terms energy: -118.517454 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -605.218680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.364673 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.000 local terms energy: -163.650906 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -604.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469546 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.001 local terms energy: -165.145834 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -595.894100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.266615 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.002 local terms energy: -161.171386 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -600.571873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171449 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.009 local terms energy: -161.232191 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -562.584056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.852507 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -162.562 Base-Backbone interact. energy: 2.125 local terms energy: -141.755800 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -44.930 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -581.205325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594779 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.005 local terms energy: -150.295249 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -541.639044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360354 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.477 local terms energy: -141.023861 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.952 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -543.340936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.340936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871244 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.101 local terms energy: -155.808510 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.703 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -515.069269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462821 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -142.833 Base-Backbone interact. energy: 3.052 local terms energy: -146.186266 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -38.414 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -462.170357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.170357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520137 (E_RNA) where: Base-Base interactions energy: -332.724 where: short stacking energy: -130.891 Base-Backbone interact. energy: 2.354 local terms energy: -136.150025 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -609.178928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.178928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.569641 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.070159 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -607.426175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.841581 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.010 local terms energy: -169.377552 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -602.749720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033006 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.001 local terms energy: -163.895116 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -587.931051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118779 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -150.874175 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.045 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -579.729410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822106 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.122 local terms energy: -149.837717 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -567.098609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.561364 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.490 local terms energy: -151.681302 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -548.333510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709592 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.013 local terms energy: -139.681455 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -45.974 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -536.763730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100417 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -149.657 Base-Backbone interact. energy: 1.948 local terms energy: -139.353104 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -498.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.554448 (E_RNA) where: Base-Base interactions energy: -384.669 where: short stacking energy: -142.326 Base-Backbone interact. energy: 0.932 local terms energy: -120.816730 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 6.423 (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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -472.525071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.525071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.495763 (E_RNA) where: Base-Base interactions energy: -357.003 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.284 local terms energy: -117.208407 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -32.438 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -597.690982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.690982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201340 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.037 local terms energy: -161.987495 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.921 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -591.451321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541870 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.003 local terms energy: -158.361764 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -589.953437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070448 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.006 local terms energy: -159.539947 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -49.706 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -585.547004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750476 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.042 local terms energy: -153.816376 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -579.754635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908653 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.005 local terms energy: -155.212591 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -552.623324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.906099 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.008 local terms energy: -132.903672 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -546.954975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.954975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376202 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -159.569 Base-Backbone interact. energy: 0.485 local terms energy: -136.360489 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -46.584 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -536.604426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338072 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.262 local terms energy: -132.512489 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -497.378302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.378302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.027836 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.843 local terms energy: -137.035115 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -487.727417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.727417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.106847 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.240 local terms energy: -131.304522 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -37.169 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -599.604633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114019 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.001 local terms energy: -162.844701 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -596.428330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.790779 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.055 local terms energy: -167.341349 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -599.791470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.080287 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.242994 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -584.322800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732982 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.478769 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -582.790436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.543759 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.177 local terms energy: -158.285259 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -541.250917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566411 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.028 local terms energy: -146.705177 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -42.379 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: 60 Temperature: 1.200000 Total energy: -548.908998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.908998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450757 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.075 local terms energy: -143.871395 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -545.082231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.422379 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -152.992 Base-Backbone interact. energy: 0.428 local terms energy: -137.186493 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -488.172170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.172170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.171885 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -137.437 Base-Backbone interact. energy: 2.611 local terms energy: -122.203173 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -481.791093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.791093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.145359 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.849 local terms energy: -132.164953 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.092169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338481 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -154.859449 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.887290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163140 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.124 local terms energy: -165.429952 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -599.667979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892018 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.000 local terms energy: -159.352672 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -584.383225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732069 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.546969 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.354 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -573.924984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750179 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.003 local terms energy: -151.543258 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -539.188405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161006 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.135 local terms energy: -139.485023 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -41.444 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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -548.971943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425700 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.066 local terms energy: -138.367016 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -536.618561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.618561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101567 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.450 local terms energy: -135.711792 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -44.522 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: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -485.781645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.781645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.226369 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -132.920 Base-Backbone interact. energy: 1.766 local terms energy: -118.684356 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -522.779404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.779404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264279 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -143.218 Base-Backbone interact. energy: 0.757 local terms energy: -129.550535 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -602.686638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168117 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.003 local terms energy: -163.756987 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -606.249164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.330550 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.000 local terms energy: -172.093543 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -48.729 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -596.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500924 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.241 local terms energy: -167.676594 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -591.052188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259620 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.313 local terms energy: -152.749815 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.313 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -580.641550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821681 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -152.861103 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -540.580206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.580206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126588 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.029 local terms energy: -144.173024 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -41.799 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -533.626326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.052018 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.919 local terms energy: -134.169666 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -540.444972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.444972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.875411 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.261 local terms energy: -132.998976 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -507.708813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.708813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.582059 (E_RNA) where: Base-Base interactions energy: -380.914 where: short stacking energy: -133.263 Base-Backbone interact. energy: 0.934 local terms energy: -130.602285 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -510.548113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.548113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.109875 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -145.688 Base-Backbone interact. energy: 1.288 local terms energy: -135.055181 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -38.968 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: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -604.826145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099614 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.396 local terms energy: -158.415444 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -609.462781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.565973 (E_RNA) where: Base-Base interactions energy: -447.233 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.001 local terms energy: -162.332501 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -596.224074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328007 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.002 local terms energy: -154.488954 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.066 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -588.993951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534450 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.042 local terms energy: -157.288743 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -48.985 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -583.195011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390866 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.002 local terms energy: -155.892774 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -563.546357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925002 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -161.443 Base-Backbone interact. energy: 1.554 local terms energy: -144.508102 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.585 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -528.093344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.093344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.461661 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.138 local terms energy: -140.943991 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.594 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -513.659181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654626 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -147.061 Base-Backbone interact. energy: 0.816 local terms energy: -126.931802 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -536.332256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687707 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.280 local terms energy: -148.851685 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -480.615682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.615682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076537 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -128.071 Base-Backbone interact. energy: -0.719 local terms energy: -127.979704 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -604.650836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.650836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718343 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.005 local terms energy: -163.582116 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -602.082350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.140964 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -159.384493 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -586.560881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830477 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.042 local terms energy: -156.324358 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.537 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -579.952309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347252 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.002 local terms energy: -152.039160 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -576.351464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.351464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.664429 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.001 local terms energy: -151.267489 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -47.781 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -548.429582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.429582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022859 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.537 local terms energy: -146.055100 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -537.422829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.422829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058762 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.041 local terms energy: -139.139964 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -518.069033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.971515 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.140 local terms energy: -130.917969 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -529.015231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.015231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.411603 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.272 local terms energy: -124.316708 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -45.208 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -474.472330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.472330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.216632 (E_RNA) where: Base-Base interactions energy: -351.625 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.030 local terms energy: -124.561077 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -603.613292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124569 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.001 local terms energy: -162.937081 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.978193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540215 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.000 local terms energy: -167.256876 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -591.699828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120699 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.043 local terms energy: -156.460980 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -594.793888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.793888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233431 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.015 local terms energy: -157.630905 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -583.545632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642687 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.128 local terms energy: -152.061655 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -47.557 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -558.886477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.886477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058818 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -159.251 Base-Backbone interact. energy: 0.059 local terms energy: -146.601836 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -548.204597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.502262 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.644 local terms energy: -147.896388 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -516.995039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.995039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.217289 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -150.939 Base-Backbone interact. energy: 1.766 local terms energy: -110.487359 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -7.991 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -40.660 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -527.119185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.119185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.355960 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.002 local terms energy: -140.050248 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -481.772732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.772732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.066977 (E_RNA) where: Base-Base interactions energy: -358.363 where: short stacking energy: -142.134 Base-Backbone interact. energy: 0.066 local terms energy: -128.770008 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -616.523322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.523322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.750045 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.052 local terms energy: -170.471359 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.941888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260788 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.812396 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.640 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -590.970006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.332517 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.004 local terms energy: -152.886467 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -580.934780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011575 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.295 local terms energy: -153.448930 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.099 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -583.145605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398897 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.001 local terms energy: -159.584249 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -534.909039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.554567 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.669 local terms energy: -138.647085 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -533.569331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794268 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.290 local terms energy: -135.984387 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -545.224885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754776 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.518 local terms energy: -148.436004 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -46.742 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -537.985655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.985655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317462 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.003 local terms energy: -128.467101 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -474.558799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.558799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.053024 (E_RNA) where: Base-Base interactions energy: -354.571 where: short stacking energy: -127.941 Base-Backbone interact. energy: -0.261 local terms energy: -125.221285 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. 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: -609.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.444019 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.009 local terms energy: -169.434779 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -601.774727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880779 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -172.870 Base-Backbone interact. energy: -0.000 local terms energy: -159.809928 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.911 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: 67 Temperature: 1.000000 Total energy: -585.938953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.125879 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.002 local terms energy: -149.864067 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -50.632 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -586.605724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022637 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.127 local terms energy: -157.724287 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -593.601735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122922 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.004 local terms energy: -162.922591 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -525.212484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.212484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887561 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -144.524 Base-Backbone interact. energy: 2.860 local terms energy: -139.602677 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -534.801515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355887 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -145.037 Base-Backbone interact. energy: 1.874 local terms energy: -135.794075 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -543.489858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.766835 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.002 local terms energy: -146.460302 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -47.092 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -528.953147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.953147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.122441 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.953 local terms energy: -126.745601 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -493.154481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.154481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.517024 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.356 local terms energy: -126.118438 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -610.128476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.128476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.367953 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.002 local terms energy: -163.108202 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -597.225374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432754 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.002 local terms energy: -164.996973 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -587.477957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824897 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.010 local terms energy: -158.182032 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -578.740761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197627 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.123 local terms energy: -146.544969 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -582.410399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647810 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.459 local terms energy: -158.881263 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -542.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443461 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.110 local terms energy: -138.226276 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -552.557294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978371 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.125 local terms energy: -134.914997 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -48.353 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -533.203702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.203702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.222038 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -159.595 Base-Backbone interact. energy: 1.294 local terms energy: -121.135265 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -463.756139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518585 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -136.370 Base-Backbone interact. energy: 5.346 local terms energy: -114.975627 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -513.050696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620764 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.630 local terms energy: -135.544364 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -609.371865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.656568 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.238 local terms energy: -161.777710 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -599.225248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.415374 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.415 local terms energy: -159.917057 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -592.191594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467787 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.016 local terms energy: -164.887316 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -584.017973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.076610 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.000 local terms energy: -145.217926 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -584.098247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.098247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.451816 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.238 local terms energy: -159.562058 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -558.308402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.308402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286516 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.002 local terms energy: -136.452159 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -539.167323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037322 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.449 local terms energy: -136.319313 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -527.235065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.235065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.114573 (E_RNA) where: Base-Base interactions energy: -394.561 where: short stacking energy: -142.224 Base-Backbone interact. energy: 5.675 local terms energy: -139.228324 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -476.708561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.708561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636156 (E_RNA) where: Base-Base interactions energy: -351.734 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.107 local terms energy: -127.794568 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -519.982664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.982664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.183739 (E_RNA) where: Base-Base interactions energy: -390.810 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.363 local terms energy: -129.011106 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -43.684 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.329876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.329876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533833 (E_RNA) where: Base-Base interactions energy: -446.478 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.001 local terms energy: -164.054094 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -603.132246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.132246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.564324 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.000 local terms energy: -164.777828 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.753 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -592.279821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446313 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.002 local terms energy: -164.753378 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -585.917123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055501 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.001 local terms energy: -160.328810 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -566.521885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.601699 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.297 local terms energy: -148.900445 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -575.958287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.958287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238769 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.004 local terms energy: -150.010741 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -532.347682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.347682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014386 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -151.433 Base-Backbone interact. energy: 2.902 local terms energy: -145.329238 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -536.351255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.351255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756057 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -152.207 Base-Backbone interact. energy: 0.081 local terms energy: -142.438552 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -43.682 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -514.190117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764504 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.768 local terms energy: -123.083172 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -43.933 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: 70 Temperature: 1.350000 Total energy: -455.422447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.422447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.418297 (E_RNA) where: Base-Base interactions energy: -338.429 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.090 local terms energy: -119.899536 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -612.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.033131 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.123 local terms energy: -166.267309 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -590.790324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.790324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444570 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.000 local terms energy: -163.305041 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -603.943470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009611 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.000 local terms energy: -166.028681 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -586.265073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600906 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -167.818 Base-Backbone interact. energy: 3.132 local terms energy: -155.388326 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -585.762696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390126 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.001 local terms energy: -154.839974 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -574.840303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269515 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.125 local terms energy: -148.357778 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -49.669 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -531.956502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.956502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.284260 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -145.807 Base-Backbone interact. energy: 4.913 local terms energy: -141.734065 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -525.976579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.976579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.825416 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.469 local terms energy: -135.855866 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -520.710259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.710259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612528 (E_RNA) where: Base-Base interactions energy: -397.505 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.185 local terms energy: -123.923288 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -456.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038448 (E_RNA) where: Base-Base interactions energy: -333.269 where: short stacking energy: -123.995 Base-Backbone interact. energy: 2.737 local terms energy: -128.506954 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -599.949023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358852 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.126 local terms energy: -158.529258 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.279275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.279275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477853 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.003 local terms energy: -167.214733 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.978 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -587.077836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238638 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.008 local terms energy: -155.046639 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.404 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: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -586.231314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513530 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.002 local terms energy: -157.332269 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -598.522362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832234 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.280 local terms energy: -161.418249 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.409 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -571.156718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440797 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.416 local terms energy: -151.322228 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -535.136942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.136942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795020 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.654 local terms energy: -130.101287 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -513.422189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.422189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.735371 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -143.931 Base-Backbone interact. energy: 4.396 local terms energy: -124.684651 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -534.227479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.752494 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.177 local terms energy: -136.547023 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -45.898 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -489.329329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.878691 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.006 local terms energy: -144.066155 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 4.549 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -608.380753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.380753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450193 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.000 local terms energy: -160.851838 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.541 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.455585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720245 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.079 local terms energy: -166.839589 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -48.982 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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -590.647831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364452 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.295 local terms energy: -165.532120 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -592.733616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932241 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.003 local terms energy: -150.070531 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -580.930996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868802 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.002 local terms energy: -156.142755 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.663 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -572.719848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.719848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094530 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.074 local terms energy: -153.533053 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.254 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: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -553.124037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294014 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.450 local terms energy: -136.707476 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -43.774 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -546.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606954 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.578 local terms energy: -136.462122 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -517.716370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.716370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763083 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -150.546 Base-Backbone interact. energy: 3.617 local terms energy: -129.352077 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -482.320913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.320913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.115091 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.426 local terms energy: -129.175719 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -600.006794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192546 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.000 local terms energy: -165.930280 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -608.925455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.218643 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.002 local terms energy: -170.508131 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -593.771794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202307 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.282 local terms energy: -164.048054 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.180 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -581.997552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437006 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.048 local terms energy: -142.466440 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -581.490836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768813 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.004 local terms energy: -161.293029 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -568.465957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781893 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.044 local terms energy: -150.705265 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.283 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -543.931950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.372751 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.352 local terms energy: -130.856937 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -529.206975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937455 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.305 local terms energy: -130.561475 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -493.449619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.459169 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -144.146 Base-Backbone interact. energy: 6.776 local terms energy: -116.324104 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -480.109583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.109583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889566 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.097 local terms energy: -122.449346 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -613.018187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.018187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.279213 (E_RNA) where: Base-Base interactions energy: -444.238 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.001 local terms energy: -169.039748 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.828 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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -600.411654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652186 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.040 local terms energy: -165.068100 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.781 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -589.914005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095357 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.000 local terms energy: -159.126181 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -587.404541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678218 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.081947 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -579.284109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721690 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.003 local terms energy: -146.537347 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.307 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -550.849262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236391 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.807 local terms energy: -141.813980 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -45.400 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -571.361389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570707 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.004 local terms energy: -149.245243 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -509.238837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.238837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.834605 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -151.484 Base-Backbone interact. energy: 1.816 local terms energy: -115.903526 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -526.001083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.287309 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.005 local terms energy: -138.827436 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -484.313054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.313054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.342550 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -124.191 Base-Backbone interact. energy: -1.256 local terms energy: -117.727362 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -600.553315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.553315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733275 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -165.368 Base-Backbone interact. energy: 0.198 local terms energy: -166.994965 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.932 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -599.535370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.766400 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -173.922 Base-Backbone interact. energy: 0.201 local terms energy: -157.994674 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -50.310 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: 76 Temperature: 1.000000 Total energy: -592.330794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534132 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -159.545457 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -596.725691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.006148 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.123 local terms energy: -155.448734 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -581.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.744737 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.041 local terms energy: -155.507163 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -559.744473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334163 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.669 local terms energy: -140.499044 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -569.917898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435428 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -158.319 Base-Backbone interact. energy: 1.024 local terms energy: -158.569262 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -514.735872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.735872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.277800 (E_RNA) where: Base-Base interactions energy: -378.847 where: short stacking energy: -140.654 Base-Backbone interact. energy: 1.717 local terms energy: -145.147959 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 7.542 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -527.418841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.418841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.723726 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.046 local terms energy: -129.889006 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -45.400 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -498.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.554333 (E_RNA) where: Base-Base interactions energy: -374.379 where: short stacking energy: -130.377 Base-Backbone interact. energy: -1.286 local terms energy: -123.889643 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -600.108838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.108838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491928 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.007 local terms energy: -166.365245 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -51.543 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.598834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.977523 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.008 local terms energy: -162.198740 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -602.561960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872271 (E_RNA) where: Base-Base interactions energy: -444.432 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.009 local terms energy: -158.431084 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -594.617433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060662 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.017 local terms energy: -162.931764 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -574.574574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040284 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -150.615907 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.133 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -572.136484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029413 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.006 local terms energy: -157.235365 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.893 (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: 77 Temperature: 1.200000 Total energy: -554.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899631 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -150.736 Base-Backbone interact. energy: -0.400 local terms energy: -145.094592 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -538.362001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.730362 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.002 local terms energy: -129.607265 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -46.196 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -508.193255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314426 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -142.199 Base-Backbone interact. energy: 2.829 local terms energy: -125.858416 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -463.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.417263 (E_RNA) where: Base-Base interactions energy: -344.765 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.121 local terms energy: -122.531637 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -600.724162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.724162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372349 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.179 local terms energy: -166.349742 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.046 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -600.743659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946293 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.005 local terms energy: -160.187565 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -597.154256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.913909 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.061 local terms energy: -164.525594 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -592.834097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096758 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.227 local terms energy: -154.037163 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -582.827650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864100 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.003 local terms energy: -154.115721 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -576.073007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322969 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.041 local terms energy: -153.222967 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.198 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -540.952261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.952261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374908 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.333 local terms energy: -134.254844 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -45.152 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -544.587453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.587453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990053 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.003 local terms energy: -133.965079 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -506.911824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.093510 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -138.271 Base-Backbone interact. energy: 0.258 local terms energy: -129.631410 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 1.182 (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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -473.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.269109 (E_RNA) where: Base-Base interactions energy: -351.409 where: short stacking energy: -129.643 Base-Backbone interact. energy: 2.787 local terms energy: -128.647039 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.192187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.192187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338586 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -167.264293 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -608.762796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.214221 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.172 local terms energy: -165.102306 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -601.908716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012714 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.002 local terms energy: -170.986824 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -581.203771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403276 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -162.894 Base-Backbone interact. energy: 0.611 local terms energy: -155.029256 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -583.447925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479972 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.176 local terms energy: -152.171252 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -572.295013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365227 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.122 local terms energy: -150.781046 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.980 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -550.992332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.992332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180554 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.226 local terms energy: -139.355015 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -544.092223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288593 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.006 local terms energy: -136.753815 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -46.916 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -521.735762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163891 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -149.403 Base-Backbone interact. energy: 3.469 local terms energy: -134.083095 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -449.060961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.060961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.825558 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -121.192 Base-Backbone interact. energy: -1.284 local terms energy: -118.125991 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 3.765 (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: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -609.989871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.989871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136911 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -176.290 Base-Backbone interact. energy: -0.002 local terms energy: -163.983488 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.434 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: 80 Temperature: 0.950000 Total energy: -604.719126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.719126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006464 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.844353 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.944 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -599.426642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.426642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738612 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.002 local terms energy: -169.203128 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -583.503190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626476 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.018 local terms energy: -156.572705 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -587.275085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934223 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.591 local terms energy: -162.935232 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -581.860574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130740 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.043 local terms energy: -154.663694 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -550.225551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698145 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.003 local terms energy: -133.187743 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -540.617329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.617329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850667 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -152.523 Base-Backbone interact. energy: -1.380 local terms energy: -136.360229 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.233 (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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -471.603985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.996370 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -134.164 Base-Backbone interact. energy: -1.205 local terms energy: -129.216279 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.392 (S_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: 80 Temperature: 1.350000 Total energy: -485.763223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.763223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743854 (E_RNA) where: Base-Base interactions energy: -366.123 where: short stacking energy: -134.560 Base-Backbone interact. energy: 2.306 local terms energy: -122.926827 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.501488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.501488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.726347 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.394 local terms energy: -173.665398 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -52.163 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -602.724720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912516 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.001 local terms energy: -162.307905 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -593.327548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471383 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.015 local terms energy: -158.906973 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.931 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.168231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253488 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.004 local terms energy: -151.747267 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -570.232276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521587 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.002 local terms energy: -152.778611 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -557.280254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663995 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.004 local terms energy: -142.125385 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.156 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -558.870069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144332 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.004 local terms energy: -142.149118 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -45.635 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: 81 Temperature: 1.250000 Total energy: -548.130735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352683 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.484 local terms energy: -134.710251 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -42.362 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -466.108994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.108994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263220 (E_RNA) where: Base-Base interactions energy: -343.409 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.403 local terms energy: -125.450927 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -487.689005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401669 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -133.820 Base-Backbone interact. energy: 4.153 local terms energy: -121.378368 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -35.157 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -607.402937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813239 (E_RNA) where: Base-Base interactions energy: -442.741 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.002 local terms energy: -165.070398 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -588.241574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387092 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.002 local terms energy: -153.423108 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.835 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -607.604662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.604662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.018915 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.245 local terms energy: -166.833035 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -583.377338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.377338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614955 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.001 local terms energy: -152.590008 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -576.851972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034634 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.002 local terms energy: -145.769539 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.028 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -579.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630483 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.000 local terms energy: -155.211701 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -560.076714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444373 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.001 local terms energy: -137.116304 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -50.045 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: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -538.059514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.059514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.662222 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.345 local terms energy: -136.805705 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -497.394195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670497 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.551 local terms energy: -134.919993 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -463.503848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.675775 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.914 local terms energy: -118.807901 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -611.566068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.843885 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.002 local terms energy: -166.535639 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -608.704860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858562 (E_RNA) where: Base-Base interactions energy: -446.980 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.005 local terms energy: -161.873192 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.833 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -587.208771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300483 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.157 local terms energy: -152.083512 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.374 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -587.089019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888273 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.004 local terms energy: -157.010724 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -566.038554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308196 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.002 local terms energy: -147.263609 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.155 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -580.981143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168698 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.002 local terms energy: -158.005606 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -569.020905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274947 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.001 local terms energy: -151.763133 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -558.588465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093620 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.210 local terms energy: -147.506992 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -45.238 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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -508.388016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.388016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159721 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -138.420 Base-Backbone interact. energy: 1.113 local terms energy: -138.675333 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -452.519316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.519316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.975333 (E_RNA) where: Base-Base interactions energy: -338.405 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.733 local terms energy: -119.837292 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.454943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804764 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.239 local terms energy: -163.837827 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -590.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257490 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.451 local terms energy: -156.727252 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.619 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -595.924243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089951 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.000 local terms energy: -165.387170 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -584.078545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235037 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.048 local terms energy: -150.391172 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.768 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -571.237013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425248 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.042 local terms energy: -144.351567 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -576.468123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708768 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.009 local terms energy: -157.412226 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -567.154283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498901 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.006 local terms energy: -147.068370 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -549.100792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.100792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.379131 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.255 local terms energy: -141.887878 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -464.183934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.183934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093708 (E_RNA) where: Base-Base interactions energy: -350.910 where: short stacking energy: -119.654 Base-Backbone interact. energy: 2.077 local terms energy: -118.260916 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -507.782042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.782042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.736914 (E_RNA) where: Base-Base interactions energy: -377.504 where: short stacking energy: -137.837 Base-Backbone interact. energy: 0.027 local terms energy: -131.260310 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -603.164300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347228 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.291 local terms energy: -157.894246 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.118 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -600.170768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547194 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -158.128743 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -596.199428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512795 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.004 local terms energy: -158.541955 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -51.728 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -584.169008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426592 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.001 local terms energy: -152.684365 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -568.559097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087917 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.290 local terms energy: -152.290325 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.378 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -574.233665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.233665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449414 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.181 local terms energy: -146.543655 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -558.857549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130482 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.022 local terms energy: -138.580773 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -538.371133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194654 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.501 local terms energy: -138.675975 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -430.489289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.489289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.923196 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -124.560 Base-Backbone interact. energy: 3.127 local terms energy: -108.396778 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -500.123251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.123251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.556751 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.398 local terms energy: -122.885248 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -601.284595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445043 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.007 local terms energy: -154.776548 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.872 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -607.647463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.647463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686644 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.002 local terms energy: -163.324535 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.200 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -596.723698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.960279 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.001 local terms energy: -157.332275 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.265 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -593.640170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.640170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965009 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.002 local terms energy: -159.904036 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -574.926878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200635 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.006 local terms energy: -151.895333 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -565.361670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.361670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520576 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.001 local terms energy: -143.717616 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -566.783568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.991803 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.251 local terms energy: -149.318096 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -548.313849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.313849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785994 (E_RNA) where: Base-Base interactions energy: -401.856 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.642 local terms energy: -146.287915 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -44.920 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -507.563280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.563280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.550958 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.376 local terms energy: -132.357469 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -39.003 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -421.355584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.355584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.712146 (E_RNA) where: Base-Base interactions energy: -311.658 where: short stacking energy: -119.729 Base-Backbone interact. energy: 2.061 local terms energy: -119.115335 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 7.357 (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: 87 Temperature: 0.900000 Total energy: -599.202184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.328974 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.176 local terms energy: -165.113034 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -603.836073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.958705 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -164.218060 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -593.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896985 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -160.294385 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.065 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -591.304127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.304127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412161 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.002 local terms energy: -159.841721 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.172 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -574.699829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988745 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.001 local terms energy: -147.941375 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.695 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: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -575.892754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327726 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.321 local terms energy: -144.545442 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -551.615492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871134 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.123 local terms energy: -135.262367 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -544.994693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541894 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.091 local terms energy: -131.991052 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.481 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -504.840827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.840827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266251 (E_RNA) where: Base-Base interactions energy: -381.348 where: short stacking energy: -144.419 Base-Backbone interact. energy: 1.139 local terms energy: -125.057235 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -35.897 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -456.082837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.082837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.155245 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.574 local terms energy: -146.129294 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -36.996 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -602.478100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.478100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775926 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.000 local terms energy: -162.771286 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -593.297360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699039 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.002 local terms energy: -157.580552 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.442 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -584.053465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.053465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402637 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -148.841195 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.886 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -584.773830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045235 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.575 local terms energy: -149.691024 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.507 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -584.967676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400305 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -156.157873 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -574.534896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806536 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.122 local terms energy: -152.133244 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -561.408718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702382 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.240 local terms energy: -148.654904 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -557.873729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454220 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.042 local terms energy: -155.706015 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -477.701723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.701723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.256627 (E_RNA) where: Base-Base interactions energy: -353.939 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.243 local terms energy: -128.074605 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -483.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763875 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.748 local terms energy: -132.190395 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.726352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.195253 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.000 local terms energy: -164.094441 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -590.802885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240936 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -157.616486 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -597.555942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128482 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.045009 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -593.601108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829419 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.211 local terms energy: -159.938738 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.904 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -581.941227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.941227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183212 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -166.690 Base-Backbone interact. energy: 0.186 local terms energy: -150.503760 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -569.979536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532690 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.003 local terms energy: -148.418808 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -46.564 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -548.437814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.628800 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.521 local terms energy: -141.609339 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -549.863377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522562 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.006 local terms energy: -139.167993 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -472.199550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.199550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.680256 (E_RNA) where: Base-Base interactions energy: -357.631 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.812 local terms energy: -119.237326 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -461.577124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.577124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.622994 (E_RNA) where: Base-Base interactions energy: -351.074 where: short stacking energy: -142.981 Base-Backbone interact. energy: 0.360 local terms energy: -114.908836 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.610356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.610356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706427 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.575 local terms energy: -166.210712 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.171 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -591.119160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.119160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282834 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.001 local terms energy: -161.066557 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -593.436145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712783 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.000 local terms energy: -158.022088 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.988 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -588.075313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257693 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.217 local terms energy: -161.502088 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -579.255766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675887 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.123 local terms energy: -146.548646 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -563.648835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799695 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.001 local terms energy: -146.644018 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -567.268515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609301 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.281 local terms energy: -146.586656 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -539.942057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.210455 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -148.304 Base-Backbone interact. energy: -1.209 local terms energy: -138.267529 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -44.670 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -481.658534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.658534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.514926 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.988 local terms energy: -122.256986 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -459.620430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.620430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.269470 (E_RNA) where: Base-Base interactions energy: -339.740 where: short stacking energy: -125.488 Base-Backbone interact. energy: 2.245 local terms energy: -129.774074 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 7.649 (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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.491172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779547 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -175.009 Base-Backbone interact. energy: -0.001 local terms energy: -160.956082 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -609.895949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.895949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517103 (E_RNA) where: Base-Base interactions energy: -440.848 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.289 local terms energy: -169.379825 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.815 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -590.365632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659941 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.212 local terms energy: -154.576695 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.839 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: 91 Temperature: 1.050000 Total energy: -582.521683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.657609 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.008 local terms energy: -149.291387 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -48.224 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: 91 Temperature: 1.100000 Total energy: -582.889888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978410 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.000 local terms energy: -156.877589 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.700 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -579.262310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583071 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.090 local terms energy: -155.309492 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.958 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -569.257838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.257838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325706 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.664 local terms energy: -144.761034 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.564 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -548.158616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.158616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.512297 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -153.416 Base-Backbone interact. energy: 0.164 local terms energy: -138.656534 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -46.134 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -500.596723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.995097 (E_RNA) where: Base-Base interactions energy: -369.561 where: short stacking energy: -136.016 Base-Backbone interact. energy: 1.007 local terms energy: -136.746295 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 4.398 (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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -448.284946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.284946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150517 (E_RNA) where: Base-Base interactions energy: -320.244 where: short stacking energy: -127.835 Base-Backbone interact. energy: 0.138 local terms energy: -135.210423 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -602.227809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.227809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706852 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.123 local terms energy: -161.212579 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.026 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -598.907004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.194867 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.042 local terms energy: -150.836697 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.397 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -589.920580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993929 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -153.999054 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -587.030811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328581 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.003 local terms energy: -151.972150 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.582 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -578.831393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248979 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.006 local terms energy: -148.922613 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -581.149342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559110 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.332 local terms energy: -157.780191 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -546.520428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817086 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.347 local terms energy: -144.963637 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -560.234643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519556 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.002 local terms energy: -142.395103 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -465.254911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.254911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.066347 (E_RNA) where: Base-Base interactions energy: -347.639 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.540 local terms energy: -121.886738 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 4.811 (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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -485.958348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.958348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671290 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -144.295 Base-Backbone interact. energy: 3.282 local terms energy: -107.476815 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -37.244 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: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -592.628625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131136 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.002 local terms energy: -151.540434 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -598.250082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427170 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.000 local terms energy: -155.114252 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -587.538594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920763 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.167655 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -582.317400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980689 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.028 local terms energy: -156.819046 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.638 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -577.166589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590302 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.044 local terms energy: -146.623872 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -574.838459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034444 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.002 local terms energy: -149.684008 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -543.454169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647971 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.346 local terms energy: -135.975714 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -566.496586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939197 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.222 local terms energy: -150.986935 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -46.000 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -452.180282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.180282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.250381 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.374 local terms energy: -125.124659 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -490.432624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.432624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.305501 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -133.355 Base-Backbone interact. energy: -1.100 local terms energy: -128.102308 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -613.001955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.001955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.238945 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.001 local terms energy: -168.041057 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.819845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266871 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.000 local terms energy: -165.387448 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -587.745461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117415 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.576 local terms energy: -162.998585 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.372 (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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -584.141502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.141502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285029 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.001 local terms energy: -153.280579 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -575.879199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414357 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.160 local terms energy: -153.500737 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -571.837193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586577 (E_RNA) where: Base-Base interactions energy: -423.051 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.002 local terms energy: -149.534243 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.420 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -574.995986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319052 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.005 local terms energy: -145.766335 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -554.467520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968023 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.362 local terms energy: -142.659463 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -500.816173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.816173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.274597 (E_RNA) where: Base-Base interactions energy: -366.798 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.374 local terms energy: -142.102243 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -443.928627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.928627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860043 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.564 local terms energy: -130.983969 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -608.609581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757509 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.000 local terms energy: -166.414958 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -592.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306671 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -157.557911 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -597.140302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.293163 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.168867 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -585.292969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.292969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656118 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.561394 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.994 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -580.643175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933326 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.002 local terms energy: -158.248762 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -579.046443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357882 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.000 local terms energy: -154.818203 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -577.791333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361600 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.002 local terms energy: -153.076617 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.750124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.750124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.280977 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -139.729 Base-Backbone interact. energy: 1.278 local terms energy: -144.238593 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -39.362 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -522.298425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.298425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.690214 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.236 local terms energy: -131.017029 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -41.011 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -451.398035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.834095 (E_RNA) where: Base-Base interactions energy: -340.679 where: short stacking energy: -127.697 Base-Backbone interact. energy: 0.505 local terms energy: -114.469974 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -613.828850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.828850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.255419 (E_RNA) where: Base-Base interactions energy: -448.579 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.001 local terms energy: -165.675234 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -606.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.708858 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.342 local terms energy: -159.007583 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.840754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045902 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.042 local terms energy: -155.881600 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.664 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -595.446297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831079 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.125 local terms energy: -158.140053 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.662 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -590.116703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.116703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427200 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.760 local terms energy: -163.112954 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -573.544814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690314 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.002 local terms energy: -153.421617 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -566.928883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.928883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368177 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.001 local terms energy: -139.915228 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -513.256337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786725 (E_RNA) where: Base-Base interactions energy: -378.002 where: short stacking energy: -135.090 Base-Backbone interact. energy: 5.589 local terms energy: -141.373923 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -38.910 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: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -527.572434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.948963 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.320 local terms energy: -128.324892 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -425.151972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.151972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.273924 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -119.125 Base-Backbone interact. energy: 0.882 local terms energy: -117.410485 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -606.381613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.381613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.491837 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.002 local terms energy: -166.883560 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.006 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: 97 Temperature: 0.950000 Total energy: -602.991053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.313460 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -178.008 Base-Backbone interact. energy: -0.001 local terms energy: -158.510437 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.735 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -602.835543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041562 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.003 local terms energy: -163.776715 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -585.682163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933434 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -155.876184 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -591.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297464 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.002 local terms energy: -163.627160 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -561.217046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464848 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.002 local terms energy: -140.485564 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -564.100375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486101 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.005 local terms energy: -134.258334 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -49.478 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -544.789706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.789706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287126 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.267 local terms energy: -137.364937 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -499.618213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.840930 (E_RNA) where: Base-Base interactions energy: -368.869 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.390 local terms energy: -137.688523 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -448.792202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.792202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.647907 (E_RNA) where: Base-Base interactions energy: -328.702 where: short stacking energy: -122.942 Base-Backbone interact. energy: 0.216 local terms energy: -125.161025 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -605.278966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.278966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505670 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.041 local terms energy: -162.622754 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -598.428691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458460 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.010 local terms energy: -162.358261 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.682 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -595.690342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141359 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.000 local terms energy: -157.014094 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.004 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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -579.824322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194726 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.007 local terms energy: -146.623887 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.586 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -579.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188296 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.003 local terms energy: -149.432687 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.772 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -567.358963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.358963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.325351 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.025 local terms energy: -151.957314 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -558.778251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879276 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.009 local terms energy: -149.179711 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -48.100 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -547.257631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969877 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.492 local terms energy: -148.703081 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -493.867575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.867575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.060877 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.639 local terms energy: -123.850243 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -464.473888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.473888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.294714 (E_RNA) where: Base-Base interactions energy: -348.412 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.034 local terms energy: -118.848070 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -36.773 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -604.028890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.028890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219085 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.002 local terms energy: -156.685923 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -603.242155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.242155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375745 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.001 local terms energy: -158.363969 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.423 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -605.701364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.701364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824302 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.289 local terms energy: -162.992382 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.893 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: 99 Temperature: 1.050000 Total energy: -594.018101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236827 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.000 local terms energy: -160.816961 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -581.524978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849648 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.001 local terms energy: -142.672163 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -562.746049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906020 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.002 local terms energy: -135.081964 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -568.551925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.713851 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.018 local terms energy: -146.339486 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.349 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -550.441457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803976 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.250 local terms energy: -147.257421 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -490.432572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.432572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706965 (E_RNA) where: Base-Base interactions energy: -375.518 where: short stacking energy: -140.673 Base-Backbone interact. energy: 0.642 local terms energy: -124.830362 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -464.700463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.700463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.488702 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.008 local terms energy: -114.277529 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -606.841589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.841589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239597 (E_RNA) where: Base-Base interactions energy: -445.677 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.002 local terms energy: -161.559729 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.295 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -597.357294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713901 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.002 local terms energy: -168.796261 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.056 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -596.819809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272822 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.203 local terms energy: -161.305736 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.557914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994258 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.122 local terms energy: -160.830009 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -586.952383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177578 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.002 local terms energy: -160.281407 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -568.977921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731177 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -145.866288 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -569.893391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424851 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.009 local terms energy: -145.346215 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -540.440574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.983701 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.182 local terms energy: -141.152831 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -494.507331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.507331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410147 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.031 local terms energy: -125.345209 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -474.440361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.440361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991076 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -136.989 Base-Backbone interact. energy: -1.356 local terms energy: -115.961620 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 3.551 (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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -605.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548465 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.003 local terms energy: -164.898977 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -591.053061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.053061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216272 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.007 local terms energy: -157.495838 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.445 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -586.998279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212113 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.002 local terms energy: -149.687072 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.779 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -578.669960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991737 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.002 local terms energy: -160.803294 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -580.198492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339138 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.043 local terms energy: -156.921313 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.147 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -581.871861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093387 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.074 local terms energy: -156.171398 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -567.746883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.746883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347603 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.002 local terms energy: -152.062247 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.535 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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -535.475852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.475852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.903816 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.031 local terms energy: -136.297498 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -480.131036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.672224 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.172 local terms energy: -125.688953 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 4.541 (S_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: 101 Temperature: 1.350000 Total energy: -498.693219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.693219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.603347 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -133.936 Base-Backbone interact. energy: 3.468 local terms energy: -126.551910 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -602.469716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885046 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.006 local terms energy: -168.709501 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.720 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.909677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085927 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.001 local terms energy: -157.114406 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.622628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107265 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.157 local terms energy: -149.337423 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -587.608567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977611 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.002 local terms energy: -161.093482 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -585.342136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052574 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.001 local terms energy: -162.755827 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -590.877636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026037 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.241 local terms energy: -155.413868 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -578.900402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601474 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.000 local terms energy: -153.482675 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -538.597085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936390 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -155.747 Base-Backbone interact. energy: 0.184 local terms energy: -127.653683 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -44.624 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: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -506.287383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694414 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -148.264 Base-Backbone interact. energy: 0.490 local terms energy: -130.006430 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -39.341 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -466.691510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.691510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.409801 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -138.135 Base-Backbone interact. energy: 2.271 local terms energy: -117.056298 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -602.634548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756689 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.000 local terms energy: -167.367249 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.412 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -594.514301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798155 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.002 local terms energy: -159.825183 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.311 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -592.266850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507343 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.369 local terms energy: -152.752892 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -586.317966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701303 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.005 local terms energy: -163.734529 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -586.062356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209231 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.661 local terms energy: -158.086337 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -571.366691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736640 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.002 local terms energy: -149.690857 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.968 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -571.536025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179163 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.000 local terms energy: -159.309294 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -510.077748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266046 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -152.443 Base-Backbone interact. energy: 3.999 local terms energy: -128.824802 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -548.187638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.459503 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -155.158 Base-Backbone interact. energy: -1.764 local terms energy: -140.628882 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -45.024 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -510.456904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.456904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092974 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -141.962 Base-Backbone interact. energy: 1.307 local terms energy: -134.060400 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -610.186833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.186833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886016 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.000 local terms energy: -167.430851 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -594.063554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.182473 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.240 local terms energy: -168.216163 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.856 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -593.364531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844861 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.001 local terms energy: -162.130830 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.208 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: 104 Temperature: 1.050000 Total energy: -596.024588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319485 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.001 local terms energy: -161.843151 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -52.019 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -582.245654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.734273 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.013 local terms energy: -147.967346 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -582.940384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039082 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.001 local terms energy: -151.424360 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.099 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: 104 Temperature: 1.200000 Total energy: -570.601965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040724 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.285 local terms energy: -159.554227 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.199 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -517.943443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.704513 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -144.135 Base-Backbone interact. energy: 0.966 local terms energy: -139.248363 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -547.385848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.179408 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.280 local terms energy: -145.867588 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -522.081181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.009023 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.200 local terms energy: -141.767806 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.609602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.609602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760774 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.001 local terms energy: -164.422175 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -609.418015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.418015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591314 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -169.148 Base-Backbone interact. energy: 1.626 local terms energy: -165.313979 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -48.304 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.312950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716128 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.239 local terms energy: -156.564059 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -592.881676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091046 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.081721 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -50.894 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -570.971932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123054 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.024 local terms energy: -157.268889 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -48.613 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -582.991738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095886 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.007 local terms energy: -159.154308 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -571.202429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.202429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255320 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.002 local terms energy: -161.605111 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -563.140829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836022 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.007 local terms energy: -152.797228 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -516.786521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.292361 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -147.450 Base-Backbone interact. energy: 6.483 local terms energy: -137.283683 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -502.798821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.798821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.653199 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.116 local terms energy: -126.938654 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -610.409866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.700418 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -166.010 Base-Backbone interact. energy: 0.003 local terms energy: -168.591320 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -604.918358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439132 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.002 local terms energy: -158.473562 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -48.854 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -596.955586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237074 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.281 local terms energy: -162.141327 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -47.971 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: 106 Temperature: 1.050000 Total energy: -592.797620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863059 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.971696 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -51.175 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -581.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898621 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.013 local terms energy: -159.257772 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -572.522504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.522504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.861540 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.003 local terms energy: -150.115086 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -49.501 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: 106 Temperature: 1.200000 Total energy: -574.291476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795231 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.003 local terms energy: -162.192302 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -557.503819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705063 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.000 local terms energy: -145.547467 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.338 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -507.254839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276339 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.127 local terms energy: -121.768861 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -494.637921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.637921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.626005 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -143.010 Base-Backbone interact. energy: 4.104 local terms energy: -133.204288 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -603.486744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902783 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.002 local terms energy: -162.104858 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -595.456726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672329 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.003 local terms energy: -156.767894 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.923 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: 107 Temperature: 1.000000 Total energy: -594.873919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951388 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -172.299 Base-Backbone interact. energy: 1.483 local terms energy: -157.703002 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.399 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -583.877467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.691955 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.002 local terms energy: -153.549390 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -579.504691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.504691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071390 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.002 local terms energy: -154.602804 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -566.888216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067860 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.009 local terms energy: -144.816581 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -583.599353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.027057 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.412 local terms energy: -159.342818 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -519.051341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.051341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851100 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.056 local terms energy: -137.876186 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -553.802089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282830 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.001 local terms energy: -139.924972 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -515.343324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263502 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.375 local terms energy: -126.156411 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.100 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -607.310501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459894 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.002 local terms energy: -167.532386 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.968 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.694285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942032 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.001 local terms energy: -163.631072 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -588.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741920 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -157.869201 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.151 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -579.538470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072062 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.045 local terms energy: -162.792277 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -577.043157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.748622 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.247 local terms energy: -151.885848 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -579.884445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381868 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.003 local terms energy: -148.557096 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.124 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -559.362059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.362059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826202 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.001 local terms energy: -139.458792 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.211 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: 108 Temperature: 1.250000 Total energy: -528.745567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.745567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.980638 (E_RNA) where: Base-Base interactions energy: -399.544 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.014 local terms energy: -133.423144 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 4.235 (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: 108 Temperature: 1.300000 Total energy: -500.346681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.346681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.578217 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.916 local terms energy: -126.758462 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 2.232 (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: 108 Temperature: 1.350000 Total energy: -532.540001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.540001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854314 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.168 local terms energy: -130.588856 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -47.941 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -609.300717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.300717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.514541 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.854 local terms energy: -160.237443 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -592.283467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796474 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.001 local terms energy: -157.690576 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -587.049160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432918 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.002 local terms energy: -159.925958 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -590.323622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781207 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.000 local terms energy: -160.263201 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -52.546 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -564.169236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575684 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.028 local terms energy: -144.128343 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -565.520680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359089 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.003 local terms energy: -146.591822 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.560 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -565.554668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.554668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818658 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -161.740 Base-Backbone interact. energy: 0.654 local terms energy: -145.630454 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -501.145166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.755757 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -134.576 Base-Backbone interact. energy: -1.884 local terms energy: -136.356571 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -506.844256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.687863 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.113 local terms energy: -131.068292 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -540.266705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765517 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.820 local terms energy: -139.502640 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -48.664 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: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.647359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.801763 (E_RNA) where: Base-Base interactions energy: -444.164 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.239 local terms energy: -165.398958 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -601.094225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316686 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.008 local terms energy: -164.719127 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -607.625381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.684106 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.001 local terms energy: -168.706885 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.076 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -582.080871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194805 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.001 local terms energy: -160.515882 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -565.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296880 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.015 local terms energy: -145.504433 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -560.772408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263979 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.002 local terms energy: -141.701416 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -557.028501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268153 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.006 local terms energy: -137.922048 where: bonds (distance) C4'-P energy: -6.878 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -523.363385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800455 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -149.545 Base-Backbone interact. energy: 3.045 local terms energy: -130.804866 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.725 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -546.998074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.998074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341347 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.011 local terms energy: -132.630130 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -487.354222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.354222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.186732 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -125.124 Base-Backbone interact. energy: -0.195 local terms energy: -133.759930 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -603.373766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671778 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.005 local terms energy: -169.786461 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -601.103138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201469 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.242 local terms energy: -162.948149 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -587.562178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945549 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.168 local terms energy: -162.719658 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.214293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446214 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.110 local terms energy: -150.659895 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.430356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944074 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.000 local terms energy: -153.252818 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -575.100373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203882 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.007 local terms energy: -144.392157 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -550.630974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861375 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.008 local terms energy: -124.546340 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -557.610314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235631 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.046 local terms energy: -138.998741 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -488.986380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.986380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457478 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.258 local terms energy: -125.714933 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -483.118663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.118663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.843854 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.102 local terms energy: -136.532344 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -600.531397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661054 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.231 local terms energy: -169.189146 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -596.543788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814978 (E_RNA) where: Base-Base interactions energy: -431.473 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.003 local terms energy: -165.339469 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -589.600273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894216 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.004 local terms energy: -155.052625 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -46.583 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -588.357751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507134 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.730 local terms energy: -156.315230 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -587.531363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777311 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.024 local terms energy: -159.173164 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.847 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -567.079759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537324 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.001 local terms energy: -147.047272 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -566.713463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223791 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -161.024 Base-Backbone interact. energy: 0.124 local terms energy: -146.733809 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -543.939918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.939918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602096 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.071 local terms energy: -127.607945 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -481.223966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.568997 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.133 local terms energy: -125.374597 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -506.047106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.484583 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.192 local terms energy: -119.937051 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -36.722 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: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.733833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.733833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931916 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.122 local terms energy: -167.561420 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.749 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -603.199447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.564811 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.046 local terms energy: -170.157817 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -52.015 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.011786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110409 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.000 local terms energy: -161.565080 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.447 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -585.764239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954295 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.252 local terms energy: -152.555930 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -585.174175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.174175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383760 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.003 local terms energy: -152.038508 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.606 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -570.177759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675465 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.008 local terms energy: -157.841384 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -568.519319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262401 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.002 local terms energy: -151.738216 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -548.601854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929391 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.156 local terms energy: -138.749915 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -50.094 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: 113 Temperature: 1.300000 Total energy: -485.100203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.100203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.628529 (E_RNA) where: Base-Base interactions energy: -361.007 where: short stacking energy: -135.875 Base-Backbone interact. energy: -1.418 local terms energy: -128.203274 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -511.228496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696022 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -147.953 Base-Backbone interact. energy: 1.152 local terms energy: -129.291012 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -602.736137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843587 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.031 local terms energy: -163.876070 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.077 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: 114 Temperature: 0.950000 Total energy: -598.908249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408098 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.156 local terms energy: -164.977866 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.653718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955345 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.037 local terms energy: -168.129678 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.926 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -576.923277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.324190 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.008 local terms energy: -150.446174 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -588.851173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967117 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.002 local terms energy: -161.294006 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -581.706969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976879 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.488 local terms energy: -160.154260 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -568.146211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.146211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705926 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.045 local terms energy: -145.303798 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.094 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -548.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.087192 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.043 local terms energy: -129.880657 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -516.531058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.531058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.002899 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.259 local terms energy: -122.972878 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.984 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -465.330501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032737 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.605 local terms energy: -119.853348 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -602.816301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.816301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113662 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.000 local terms energy: -160.360921 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.227 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381599 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.001 local terms energy: -164.830804 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -594.862796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184142 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.002 local terms energy: -163.048690 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -587.772770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266223 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.575 local terms energy: -151.358845 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -586.695846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240567 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.251527 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.058 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -578.140784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221769 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.043 local terms energy: -153.220186 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -572.558933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927393 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.190 local terms energy: -152.161856 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.356 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -555.002401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576577 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.002 local terms energy: -143.406887 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -44.874 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: 115 Temperature: 1.300000 Total energy: -500.992626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.992626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374614 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.320 local terms energy: -124.344675 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -40.345 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: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -498.364914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850622 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.236 local terms energy: -134.084099 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -610.263620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477735 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.041 local terms energy: -169.911800 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.478 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: -603.260575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042276 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -176.565 Base-Backbone interact. energy: -0.001 local terms energy: -158.161750 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.810 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: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -586.820801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.820801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988098 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.010 local terms energy: -158.108790 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -593.946826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039020 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.001 local terms energy: -157.950401 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -590.716793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029417 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.157 local terms energy: -165.069449 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.314 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -574.923528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870844 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -158.423567 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -553.447599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444204 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.005 local terms energy: -140.527773 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -564.796278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016329 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.003 local terms energy: -147.871686 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.390 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -487.844178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.844178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.419981 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.139 local terms energy: -121.161276 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -37.897 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -494.900751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.900751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.672877 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -137.482 Base-Backbone interact. energy: 0.769 local terms energy: -130.813803 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -606.431380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.431380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.706889 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.575 local terms energy: -163.097747 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.280 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179635 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.001 local terms energy: -165.637947 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -593.075713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.233064 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -171.887 Base-Backbone interact. energy: 2.401 local terms energy: -147.712241 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.950 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -585.094502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410825 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.011 local terms energy: -153.818141 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -593.860716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.860716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.247048 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.000 local terms energy: -164.525130 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -50.884 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -572.806328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075302 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -159.399208 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -568.870457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463934 (E_RNA) where: Base-Base interactions energy: -408.993 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.124 local terms energy: -160.347470 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.680 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -567.667153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446276 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.003 local terms energy: -148.443400 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -487.268167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.268167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121153 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.101 local terms energy: -124.094414 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -486.330549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.976257 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.020 local terms energy: -138.046129 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -599.402244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533269 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.008 local terms energy: -164.735481 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -598.711373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.853889 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.001 local terms energy: -159.580500 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -592.128822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418403 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.174 local terms energy: -156.667220 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.034 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -599.566233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.566233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686573 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.124 local terms energy: -158.984688 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -577.085991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.085991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367324 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.004 local terms energy: -153.767877 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.987 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -570.894793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640322 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.006 local terms energy: -145.886747 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -46.897 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -560.701400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284981 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.001 local terms energy: -141.280472 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -555.467581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.804834 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.308 local terms energy: -133.588062 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -510.844337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.844337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090219 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.427 local terms energy: -141.938989 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.903 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -485.291105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.291105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738512 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.905 local terms energy: -121.021256 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -38.558 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -598.368784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483170 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.042 local terms energy: -159.799405 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.411 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -601.145290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578880 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.130 local terms energy: -167.696780 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -49.734 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: 119 Temperature: 1.000000 Total energy: -599.852886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.071763 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.003 local terms energy: -158.995045 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -586.341498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696342 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.302 local terms energy: -154.033100 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -584.973876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.127650 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -150.476756 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.546638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929192 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.556 local terms energy: -154.651961 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -571.716671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119071 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.001 local terms energy: -150.734462 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.101 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -565.005147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168014 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.046 local terms energy: -139.952544 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -510.961949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203488 (E_RNA) where: Base-Base interactions energy: -373.926 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.785 local terms energy: -136.492507 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -38.192 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -482.148271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.148271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.050728 (E_RNA) where: Base-Base interactions energy: -359.319 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.119 local terms energy: -123.613032 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -599.745704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145287 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.001 local terms energy: -165.576838 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -590.666274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879143 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.156 local terms energy: -162.515068 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -47.292 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -600.274236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.460079 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.722888 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.688 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -587.254632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499807 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.000 local terms energy: -152.683904 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.819 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -578.161283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401743 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.000 local terms energy: -142.781729 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -569.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522287 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.362 local terms energy: -144.571583 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -48.722 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -576.763553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064069 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.005 local terms energy: -149.674961 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -48.121 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -554.445753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121477 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.001 local terms energy: -141.748581 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -487.292837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.292837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.756698 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -143.803 Base-Backbone interact. energy: -2.065 local terms energy: -127.617788 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -504.145069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201111 (E_RNA) where: Base-Base interactions energy: -369.859 where: short stacking energy: -134.069 Base-Backbone interact. energy: 1.042 local terms energy: -136.384710 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.172134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417252 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.173 local terms energy: -169.493683 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.981 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.079851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.238578 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.239 local terms energy: -163.302914 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -598.898195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199447 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.002 local terms energy: -152.300974 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.996 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -586.780876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201968 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.122 local terms energy: -157.307212 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -583.174322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215740 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.292 local terms energy: -150.910517 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.120 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -582.241375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435734 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -156.325815 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -568.718109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943549 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.001 local terms energy: -153.896631 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -488.304234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.304234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.240841 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.412 local terms energy: -121.808446 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -563.368182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.368182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.755693 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.169 local terms energy: -147.861343 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -486.584821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.149001 (E_RNA) where: Base-Base interactions energy: -361.637 where: short stacking energy: -136.230 Base-Backbone interact. energy: 0.429 local terms energy: -131.940378 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 6.564 (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: 122 Temperature: 0.900000 Total energy: -605.856593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886093 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.001 local terms energy: -165.723435 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -52.401 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -604.202312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602343 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -170.444209 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.400 (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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -594.087511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346798 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.002 local terms energy: -160.133364 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -577.466724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.466724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.571309 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.040 local terms energy: -152.285248 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.105 (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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -589.371728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596093 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.001 local terms energy: -153.165265 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -574.392120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626613 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.181 local terms energy: -161.176534 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.234 (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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -557.562830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.562830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146019 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.001 local terms energy: -136.244137 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.319 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -487.668807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.668807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.297493 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.909 local terms energy: -134.128372 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -569.976687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424398 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.123 local terms energy: -154.597085 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.348 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -483.018449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.419195 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -135.040 Base-Backbone interact. energy: -1.805 local terms energy: -124.680245 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -606.315120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.315120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496772 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.132 local terms energy: -162.245960 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.508 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.146936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752928 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.000 local terms energy: -164.240919 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.923 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -591.629536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992864 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.518 local terms energy: -158.641200 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -592.700548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111868 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.157 local terms energy: -152.115082 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -575.615536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926404 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.024 local terms energy: -146.324168 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -566.091755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363521 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.019 local terms energy: -151.005954 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -560.773102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.773102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079823 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.157 local terms energy: -144.945097 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -552.599415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277571 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.415 local terms energy: -147.011718 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -49.425 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: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -468.031738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.031738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.148721 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.198 local terms energy: -113.947246 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -501.289141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409004 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -135.256 Base-Backbone interact. energy: 0.860 local terms energy: -139.707181 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -611.877195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.877195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.925254 (E_RNA) where: Base-Base interactions energy: -449.307 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.001 local terms energy: -162.617683 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -597.169758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481231 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.568641 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -589.043435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.088141 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.001 local terms energy: -162.671261 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -590.445325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.445325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.605284 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.006 local terms energy: -170.403980 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.509 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: 124 Temperature: 1.100000 Total energy: -572.294708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.294708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586200 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.001 local terms energy: -144.229812 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -51.842 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: 124 Temperature: 1.150000 Total energy: -576.960431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.537034 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.010 local terms energy: -154.983700 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -554.979224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.979224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769613 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.579 local terms energy: -136.665231 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -51.752 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: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -557.429277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.429277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.623796 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.003 local terms energy: -141.735311 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -504.075468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.344672 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -136.438 Base-Backbone interact. energy: 0.363 local terms energy: -130.691558 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -38.283 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: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -476.696895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.696895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.980517 (E_RNA) where: Base-Base interactions energy: -351.903 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.187 local terms energy: -132.890692 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -610.178254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.342183 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.002 local terms energy: -167.873735 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.567022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.567022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.705504 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.015 local terms energy: -159.485858 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.391 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.530431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943913 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.282 local terms energy: -166.749005 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -593.193495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472044 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.000 local terms energy: -164.813491 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -583.299927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597533 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.000 local terms energy: -155.529220 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -569.932380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.932380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234361 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.014 local terms energy: -140.551127 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -568.214844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726749 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.181 local terms energy: -153.119302 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.512 (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: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -562.629345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978373 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.001 local terms energy: -150.622446 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -495.325617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.396580 (E_RNA) where: Base-Base interactions energy: -358.849 where: short stacking energy: -132.424 Base-Backbone interact. energy: 2.131 local terms energy: -139.678194 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -456.887140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.546259 (E_RNA) where: Base-Base interactions energy: -341.047 where: short stacking energy: -126.014 Base-Backbone interact. energy: -0.391 local terms energy: -123.988418 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -603.658462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139700 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.162 local terms energy: -166.176283 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -596.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972254 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.002 local terms energy: -160.876658 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -599.512671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.512671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696022 (E_RNA) where: Base-Base interactions energy: -445.066 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.582 local terms energy: -154.047184 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -586.455041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498036 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.041 local terms energy: -155.171668 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -588.545065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711870 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.000 local terms energy: -157.746328 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -577.382857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520044 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.001 local terms energy: -144.526409 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -564.346176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428235 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.240 local terms energy: -146.296516 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.897 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -557.769271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330950 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.034 local terms energy: -138.479034 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -482.241764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.241764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.487065 (E_RNA) where: Base-Base interactions energy: -361.368 where: short stacking energy: -138.900 Base-Backbone interact. energy: 3.546 local terms energy: -126.665319 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -448.708691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.708691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.706644 (E_RNA) where: Base-Base interactions energy: -341.251 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.286 local terms energy: -112.169989 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -610.479276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.479276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801292 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -178.059 Base-Backbone interact. energy: -0.043 local terms energy: -164.451662 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -598.097318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343708 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.002 local terms energy: -165.219904 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -599.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215381 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.005 local terms energy: -165.915338 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.705 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -585.431140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.431140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477425 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.001 local terms energy: -155.023200 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -51.159 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -594.252659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496377 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.002 local terms energy: -152.442222 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -564.402576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007031 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.009 local terms energy: -148.503574 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -562.268460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.268460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.612833 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.162 local terms energy: -144.745144 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -561.283026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628188 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.006 local terms energy: -136.355292 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -490.952416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.952416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.397115 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -134.792 Base-Backbone interact. energy: -0.374 local terms energy: -131.184814 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 3.445 (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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -472.254528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.254528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.773938 (E_RNA) where: Base-Base interactions energy: -357.871 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.508 local terms energy: -117.395146 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -603.869736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960838 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.001 local terms energy: -158.567813 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -597.526137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741548 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.006 local terms energy: -160.701022 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -606.424475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561924 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.000 local terms energy: -164.546178 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -588.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446740 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.042 local terms energy: -156.698604 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -579.352719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.352719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727071 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.576 local terms energy: -152.496687 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -576.115317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530785 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.010 local terms energy: -151.163357 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.756 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -554.547329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155474 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.025 local terms energy: -149.864632 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -560.768249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812039 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.004 local terms energy: -141.629992 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -48.803 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -458.104431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.104431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.941526 (E_RNA) where: Base-Base interactions energy: -340.902 where: short stacking energy: -122.705 Base-Backbone interact. energy: -0.240 local terms energy: -121.799456 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -483.363466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.077355 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -137.322 Base-Backbone interact. energy: 0.724 local terms energy: -120.805724 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 2.714 (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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.231967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483060 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.041 local terms energy: -165.103225 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.602 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: 129 Temperature: 0.950000 Total energy: -608.503385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.503385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677035 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.005 local terms energy: -166.637470 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -594.251496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571537 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.002 local terms energy: -154.608074 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -590.805799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234731 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.128 local terms energy: -162.511888 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.658 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -574.437659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747277 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.002 local terms energy: -153.523265 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.103 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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -584.775373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142188 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.189 local terms energy: -158.919679 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -562.322730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758160 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.022 local terms energy: -147.420775 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -556.105544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408816 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.003 local terms energy: -137.793796 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -466.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.509715 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.139 local terms energy: -109.163623 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -38.717 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -475.272095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.272095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.297012 (E_RNA) where: Base-Base interactions energy: -355.607 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.461 local terms energy: -121.229045 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -37.318 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.976324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282241 (E_RNA) where: Base-Base interactions energy: -445.793 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.001 local terms energy: -165.488539 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -602.902609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.902609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.110175 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.001 local terms energy: -166.079753 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.950 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -586.370192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577333 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.284 local terms energy: -150.232809 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -595.916637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289951 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.002 local terms energy: -169.068693 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -579.764360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075426 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.003 local terms energy: -155.355306 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -582.487687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.651169 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.002 local terms energy: -152.992106 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.776 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -560.032737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.032737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247241 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.001 local terms energy: -146.668201 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -549.708229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.708229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.817578 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.003 local terms energy: -143.292867 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.109 (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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -494.646151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.646151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666169 (E_RNA) where: Base-Base interactions energy: -378.476 where: short stacking energy: -143.404 Base-Backbone interact. energy: 1.250 local terms energy: -118.440014 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.020 (S_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: 130 Temperature: 1.350000 Total energy: -474.706722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.336532 (E_RNA) where: Base-Base interactions energy: -361.647 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.415 local terms energy: -119.274517 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.206666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.799228 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.041 local terms energy: -170.646507 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -602.648847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.697609 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.041 local terms energy: -159.575273 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.881 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -594.533458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.125151 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.002 local terms energy: -160.281536 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.552 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.362585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425560 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.001 local terms energy: -152.759536 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.529 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -587.825548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322641 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.000 local terms energy: -163.052118 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -49.938 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -577.356531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727452 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.003 local terms energy: -149.698134 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.118 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -576.535064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771352 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -151.576171 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.422 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -552.862083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459172 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.002 local terms energy: -137.533268 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -495.070998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.070998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.361285 (E_RNA) where: Base-Base interactions energy: -366.233 where: short stacking energy: -130.991 Base-Backbone interact. energy: 2.834 local terms energy: -133.962435 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -37.091 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -469.551763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.551763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.528091 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -127.648 Base-Backbone interact. energy: 0.230 local terms energy: -124.519954 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.265753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700902 (E_RNA) where: Base-Base interactions energy: -448.806 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.003 local terms energy: -159.891740 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -52.609 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -601.110521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524256 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.000 local terms energy: -164.023269 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.575 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -591.265203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.265203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609666 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.003 local terms energy: -164.336697 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -582.329508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628773 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.005 local terms energy: -154.644101 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -47.453 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -574.413128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090466 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.011 local terms energy: -151.585315 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -582.818929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032609 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.006 local terms energy: -153.147271 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.321 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -559.898878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.265064 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.001 local terms energy: -145.422766 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -555.083410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.083410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334641 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.002 local terms energy: -140.077822 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.198 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: 132 Temperature: 1.300000 Total energy: -498.596285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.596285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.962615 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.550 local terms energy: -128.229536 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -447.474437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.474437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.481241 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -122.294 Base-Backbone interact. energy: -1.257 local terms energy: -120.454680 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 3.007 (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: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -615.894346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.961176 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.000 local terms energy: -169.758732 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -608.580779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.804561 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.001 local terms energy: -164.541044 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -600.538745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635461 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -163.755572 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.157 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -585.944626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.944626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481902 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.001 local terms energy: -154.764755 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.955 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -580.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165435 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.241 local terms energy: -150.503035 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.821 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -553.392887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673592 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.183 local terms energy: -144.302411 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -569.284110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726541 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.061 local terms energy: -146.522860 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -562.826528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.118544 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.011 local terms energy: -143.249751 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.014 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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -486.950226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.950226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.473461 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -137.351 Base-Backbone interact. energy: 0.711 local terms energy: -125.879285 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -459.318914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.318914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.005535 (E_RNA) where: Base-Base interactions energy: -347.862 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.067 local terms energy: -118.076589 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -606.856278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987080 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.004 local terms energy: -170.567947 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.830 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -612.870199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.965420 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.001 local terms energy: -167.024570 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -604.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637275 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.198 local terms energy: -161.111409 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.012 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -597.749363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914315 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.005 local terms energy: -156.712639 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -52.513 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -578.945166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541365 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.002 local terms energy: -145.807850 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -49.829 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -576.096525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307683 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -155.970 Base-Backbone interact. energy: 0.194 local terms energy: -159.552424 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -569.695541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084634 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.013 local terms energy: -150.149426 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -557.661178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.661178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988641 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.041 local terms energy: -140.411862 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -491.578382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.578382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229172 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.059 local terms energy: -125.612291 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -37.788 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -456.860221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769968 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.237 local terms energy: -140.583006 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -36.430 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: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.583706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.583706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751843 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -169.277273 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.697 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: 135 Temperature: 0.950000 Total energy: -606.774165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039453 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.295 local terms energy: -168.397836 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.752 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -599.230930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325980 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.001 local terms energy: -166.212101 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -603.252142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414258 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.082 local terms energy: -168.014238 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.325637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498343 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.015 local terms energy: -151.727821 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -573.170158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.468274 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.002 local terms energy: -152.031372 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.660 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -554.047048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636330 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.004 local terms energy: -144.354829 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -47.885 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -567.575929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808100 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.123 local terms energy: -138.311964 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -50.635 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -490.617833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.617833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.701640 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -140.675 Base-Backbone interact. energy: 2.969 local terms energy: -127.453570 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -448.325259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.325259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.846799 (E_RNA) where: Base-Base interactions energy: -331.236 where: short stacking energy: -128.383 Base-Backbone interact. energy: 1.135 local terms energy: -124.745375 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 6.522 (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: 136 Temperature: 0.900000 Total energy: -606.526593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.526593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897445 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.002 local terms energy: -163.272919 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -596.490002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.490002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.612265 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.001 local terms energy: -155.111881 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -600.920230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974804 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.486 local terms energy: -162.538257 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.422573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122441 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.042 local terms energy: -157.685999 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.257 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -590.135560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573579 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.012 local terms energy: -165.301469 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.113 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -559.038724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749654 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.046 local terms energy: -135.922916 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -47.641 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -564.454688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.941774 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.002 local terms energy: -144.629212 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.531 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: 136 Temperature: 1.250000 Total energy: -553.636098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842459 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.243 local terms energy: -140.908758 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -465.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481737 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.262 local terms energy: -113.144411 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -494.465670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.465670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.097097 (E_RNA) where: Base-Base interactions energy: -369.939 where: short stacking energy: -133.959 Base-Backbone interact. energy: 0.795 local terms energy: -128.952282 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.083527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.083527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.419239 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -176.076 Base-Backbone interact. energy: -0.819 local terms energy: -167.740089 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.786 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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -606.495807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580434 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.000 local terms energy: -169.810394 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -53.111 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -594.926851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126592 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.044 local terms energy: -161.233178 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -594.950431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184299 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.002 local terms energy: -162.850685 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.141 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -579.034674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.034674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276084 (E_RNA) where: Base-Base interactions energy: -418.130 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.003 local terms energy: -161.143305 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -575.579869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.579869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632250 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.212 local terms energy: -149.632720 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -51.839 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -557.104316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369021 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.002 local terms energy: -136.594913 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -47.521 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -573.115376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639733 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.002 local terms energy: -158.106371 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -45.582 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: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -465.325869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.325869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.776349 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -127.250 Base-Backbone interact. energy: 3.530 local terms energy: -127.684801 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -465.751557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.751557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.909482 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -138.984 Base-Backbone interact. energy: 1.407 local terms energy: -128.444929 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.123769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.123769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.283367 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.000 local terms energy: -158.457293 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.321 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.847885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293384 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.417358 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -602.290992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574158 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.001 local terms energy: -171.010479 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -595.230410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440730 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.459 local terms energy: -169.013261 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -583.942385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532571 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -150.163063 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -571.258289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518721 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.631 local terms energy: -155.143072 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -572.108010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447672 (E_RNA) where: Base-Base interactions energy: -418.072 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.196 local terms energy: -154.218807 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -553.809759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.809759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116967 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -156.237 Base-Backbone interact. energy: 0.376 local terms energy: -147.702844 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -489.010657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898520 (E_RNA) where: Base-Base interactions energy: -359.351 where: short stacking energy: -127.591 Base-Backbone interact. energy: 0.547 local terms energy: -131.095266 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -35.769 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -487.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.837222 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -134.966 Base-Backbone interact. energy: 2.044 local terms energy: -131.895132 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -603.067871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.294309 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -156.784007 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -602.998101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131924 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.000 local terms energy: -160.921695 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.556 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: 139 Temperature: 1.000000 Total energy: -592.365233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922267 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -159.369909 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -598.006694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.253763 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.006 local terms energy: -163.960943 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.629 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -577.973728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.973728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504681 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.001 local terms energy: -144.452687 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -568.727418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.167902 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.001 local terms energy: -150.325226 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -561.289643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520731 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.004 local terms energy: -132.535392 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -554.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159759 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.061 local terms energy: -148.243308 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -24.665 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: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -486.461381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.279318 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -131.719 Base-Backbone interact. energy: -0.277 local terms energy: -130.177799 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -37.963 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -480.186750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.870832 (E_RNA) where: Base-Base interactions energy: -354.769 where: short stacking energy: -136.503 Base-Backbone interact. energy: 1.422 local terms energy: -130.523792 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -607.016216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166126 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.703304 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.351 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: 140 Temperature: 0.950000 Total energy: -610.509739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.509739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.630849 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -169.284655 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -594.631547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.892171 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.004 local terms energy: -161.180924 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -585.115359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173999 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -154.176533 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -589.364760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494655 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.826451 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.156 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: 140 Temperature: 1.150000 Total energy: -561.331131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514263 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.028 local terms energy: -141.558689 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -572.357168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722489 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.312 local terms energy: -148.604321 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -561.135544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.135544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305253 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -161.096 Base-Backbone interact. energy: 0.649 local terms energy: -137.613985 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.692 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -489.590440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.590440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238377 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -130.226 Base-Backbone interact. energy: 1.146 local terms energy: -119.134409 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -34.429 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: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -474.834388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.834388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821681 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.502 local terms energy: -115.712480 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -8.526 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -605.754458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.053775 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.041 local terms energy: -162.994953 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.355 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -604.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616316 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.005 local terms energy: -169.423343 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -605.974185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.235649 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.000 local terms energy: -167.066156 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -590.386615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622725 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.006 local terms energy: -151.741216 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -584.350038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654012 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.123 local terms energy: -157.328857 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -572.781355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027910 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.016 local terms energy: -151.815017 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -48.887 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -566.155035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.489596 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.019 local terms energy: -156.973406 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.335 (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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -494.063086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.480352 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -123.374 Base-Backbone interact. energy: 3.002 local terms energy: -135.791178 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -541.042454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365618 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.008 local terms energy: -140.178330 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -44.359 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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -483.550472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.550472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.082556 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -136.620 Base-Backbone interact. energy: 2.152 local terms energy: -113.113180 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -35.852 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: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -608.359812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.626876 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.001 local terms energy: -168.745938 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -601.164486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371074 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.296 local terms energy: -164.913358 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -589.708042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.708042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039514 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.001 local terms energy: -159.417412 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.707 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: 142 Temperature: 1.050000 Total energy: -590.745200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841721 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.122 local terms energy: -154.203534 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.175 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -585.222004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392720 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.004 local terms energy: -156.892898 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -569.125844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296978 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.123 local terms energy: -156.248805 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -528.960773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.723634 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -148.143 Base-Backbone interact. energy: 1.347 local terms energy: -136.389377 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -549.800047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230331 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.000 local terms energy: -144.795860 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -544.377968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.986145 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.608 local terms energy: -139.422777 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.032 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -471.167091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.117165 (E_RNA) where: Base-Base interactions energy: -340.450 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.784 local terms energy: -131.882554 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -606.924985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080074 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -178.413 Base-Backbone interact. energy: -0.212 local terms energy: -162.888080 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -597.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142270 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.620438 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.152 (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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -596.120158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513065 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.130 local terms energy: -167.189187 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -588.803818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929957 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.058 local terms energy: -152.592492 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.465 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -581.336919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529649 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.003 local terms energy: -152.146849 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.211 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -568.211088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.211088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407853 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.126 local terms energy: -144.605867 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.691 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -505.706301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.706301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.983632 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -133.654 Base-Backbone interact. energy: 3.811 local terms energy: -134.093195 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -538.353353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867935 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.212 local terms energy: -134.830991 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -550.085093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.085093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212267 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.151 local terms energy: -130.181387 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -480.158006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.704359 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.452 local terms energy: -115.961803 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -36.838 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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.410663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.410663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701018 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.041 local terms energy: -165.486270 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -51.961 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -600.124111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.439922 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.041 local terms energy: -169.789661 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -585.225186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494346 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.280 local terms energy: -152.967631 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -595.937299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065748 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.002 local terms energy: -156.615935 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -580.852800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397193 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.002 local terms energy: -153.579635 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -574.928479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346130 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.008 local terms energy: -154.619530 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -566.940126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356682 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.001 local terms energy: -147.734729 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -501.545758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.545758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.223473 (E_RNA) where: Base-Base interactions energy: -372.597 where: short stacking energy: -134.369 Base-Backbone interact. energy: 1.369 local terms energy: -134.995618 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 4.678 (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: 144 Temperature: 1.300000 Total energy: -562.680700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.680700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899102 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.042 local terms energy: -144.688292 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -478.524488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.524488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.037968 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -122.900 Base-Backbone interact. energy: 0.749 local terms energy: -123.303293 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.878560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074545 (E_RNA) where: Base-Base interactions energy: -445.945 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.042 local terms energy: -165.166211 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -591.993855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994852 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.045 local terms energy: -148.464765 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.805 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -592.585301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137144 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.005 local terms energy: -162.224388 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.608637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904649 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.001 local terms energy: -152.087871 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -595.228604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378314 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.018 local terms energy: -166.332327 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.386 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -585.723551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045444 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -157.927066 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -52.188 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: 145 Temperature: 1.200000 Total energy: -566.015344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291359 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.281 local terms energy: -145.217825 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -558.336807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772503 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.001 local terms energy: -147.338720 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -48.645 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -487.632605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116639 (E_RNA) where: Base-Base interactions energy: -354.549 where: short stacking energy: -128.869 Base-Backbone interact. energy: -1.421 local terms energy: -134.146986 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -474.806316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.469049 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -131.478 Base-Backbone interact. energy: 0.106 local terms energy: -122.979341 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 4.663 (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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -604.325491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451843 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.003 local terms energy: -167.615574 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.552770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684156 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.125 local terms energy: -169.749056 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -601.272382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.272382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.311736 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.124 local terms energy: -161.164363 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -589.160546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266367 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.004 local terms energy: -154.291208 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.116 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -582.416530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963998 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.005 local terms energy: -155.908029 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -584.802192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765506 (E_RNA) where: Base-Base interactions energy: -419.467 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -166.297618 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -562.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235270 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.026 local terms energy: -142.381438 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -563.178983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.946981 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -161.322 Base-Backbone interact. energy: 0.049 local terms energy: -141.439330 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -479.864027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.864027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.744579 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.712 local terms energy: -116.532211 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -495.663166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.663166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937529 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.079 local terms energy: -119.419769 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 4.274 (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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -617.421517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.421517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.544397 (E_RNA) where: Base-Base interactions energy: -453.218 where: short stacking energy: -177.067 Base-Backbone interact. energy: -0.001 local terms energy: -164.325623 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.021437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202529 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.041 local terms energy: -158.255347 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.878 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.802180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980636 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.075 local terms energy: -157.213126 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.655778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183592 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.045 local terms energy: -158.657705 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -583.223698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402618 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.239 local terms energy: -152.700424 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -580.481931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.481931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860622 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -168.656 Base-Backbone interact. energy: 0.907 local terms energy: -151.704615 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -46.693 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -559.394164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622502 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.197 local terms energy: -147.740496 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.935 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -554.650738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078059 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.480 local terms energy: -134.782245 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -48.205 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -495.352209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.352209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.715366 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.954 local terms energy: -122.451532 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -489.581459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.581459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786194 (E_RNA) where: Base-Base interactions energy: -352.658 where: short stacking energy: -135.576 Base-Backbone interact. energy: 0.062 local terms energy: -141.671460 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.290097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599682 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.000 local terms energy: -167.957714 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -602.759321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681619 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -175.642300 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -589.036345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178744 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.049 local terms energy: -160.395512 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -583.614376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831596 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.297 local terms energy: -155.769215 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -588.380265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987962 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.116 local terms energy: -161.576341 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -577.172957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427997 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.000 local terms energy: -153.186981 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.519 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -559.370194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.370194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.735130 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.001 local terms energy: -138.720084 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -559.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877634 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.225 local terms energy: -146.349631 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -508.390638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.390638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672241 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -136.410 Base-Backbone interact. energy: 1.312 local terms energy: -135.911611 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -465.492168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.492168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.567632 (E_RNA) where: Base-Base interactions energy: -353.496 where: short stacking energy: -134.585 Base-Backbone interact. energy: -0.250 local terms energy: -117.821373 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -611.235556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.358261 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -174.700 Base-Backbone interact. energy: -0.000 local terms energy: -165.655530 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -606.159454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314166 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -169.350572 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.441 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -592.008019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306453 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.056 local terms energy: -162.087768 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -582.469368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039134 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.322 local terms energy: -161.501647 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -578.111346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598375 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.002 local terms energy: -153.689658 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -575.201401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785838 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.002 local terms energy: -145.482890 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -569.479785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960764 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.004 local terms energy: -139.505822 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -553.183878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697285 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.124 local terms energy: -151.195751 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -46.984 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -480.947571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.947571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892116 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.378 local terms energy: -127.662190 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 2.945 (S_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: 149 Temperature: 1.350000 Total energy: -445.571729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.571729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.159878 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -124.706 Base-Backbone interact. energy: 0.754 local terms energy: -117.887010 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -609.908177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.908177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414242 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -177.703 Base-Backbone interact. energy: -0.211 local terms energy: -167.920072 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -51.016 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: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -599.961378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522758 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.006 local terms energy: -165.513856 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -590.645492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.645492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115985 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.001 local terms energy: -157.706508 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.994668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195324 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.007 local terms energy: -154.934698 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -574.536085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.612542 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.002 local terms energy: -144.829617 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.203 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -583.496217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968748 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -158.902610 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -572.223628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.223628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736681 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.294 local terms energy: -144.252226 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -558.906902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353695 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.008 local terms energy: -148.466781 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -48.021 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -484.634662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.634662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.107753 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.442 local terms energy: -118.303010 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -480.041435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.041435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.014585 (E_RNA) where: Base-Base interactions energy: -363.870 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.464 local terms energy: -118.608703 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -33.353 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -610.587460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768197 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.001 local terms energy: -162.844961 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -600.511584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784687 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.001 local terms energy: -163.176921 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -51.026 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -585.455566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683417 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.006 local terms energy: -154.886357 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -588.951955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017727 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.001 local terms energy: -155.355804 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -586.151214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703842 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.575 local terms energy: -154.847505 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.167 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -583.362019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684389 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.000 local terms energy: -153.972432 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.094 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: 151 Temperature: 1.200000 Total energy: -570.094223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463976 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.002 local terms energy: -149.714778 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -467.525907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.525907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.568147 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.602 local terms energy: -121.878997 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -31.244 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -552.002152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.723440 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.010 local terms energy: -144.748048 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -47.304 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -488.423250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.423250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.319536 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.424 local terms energy: -124.970272 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -599.639290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895241 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.001 local terms energy: -157.512669 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.813 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -604.992807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.992807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263969 (E_RNA) where: Base-Base interactions energy: -452.063 where: short stacking energy: -176.391 Base-Backbone interact. energy: -0.126 local terms energy: -153.074316 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.249 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -585.230812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500009 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.002 local terms energy: -150.211529 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -587.713632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893125 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.002 local terms energy: -161.504704 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -48.735 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: 152 Temperature: 1.100000 Total energy: -584.389682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598514 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.239 local terms energy: -155.285855 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -572.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603561 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.334 local terms energy: -148.851084 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.828 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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -561.971188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924377 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.280 local terms energy: -144.321625 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -478.593866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.593866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.419592 (E_RNA) where: Base-Base interactions energy: -368.137 where: short stacking energy: -137.464 Base-Backbone interact. energy: 2.205 local terms energy: -113.487635 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -38.785 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -556.977770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781035 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.000 local terms energy: -145.859610 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -49.395 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -508.125609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.125609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392135 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.137 local terms energy: -130.260141 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.433487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509124 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.001 local terms energy: -164.647391 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.439 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -595.644113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900513 (E_RNA) where: Base-Base interactions energy: -435.585 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.593 local terms energy: -159.721932 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.366 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -603.451406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.451406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686635 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.241 local terms energy: -166.181710 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.401 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -591.002731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379460 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.001 local terms energy: -152.556676 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.998 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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -595.465811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736396 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.001 local terms energy: -152.430216 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -566.743546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.743546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123626 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.123 local terms energy: -148.007554 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -570.160322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921108 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -144.946543 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -48.348 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -555.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847482 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.120 local terms energy: -142.224354 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -504.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.440013 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -139.545 Base-Backbone interact. energy: 1.704 local terms energy: -126.232239 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.126 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -541.939121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.939121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.273454 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -155.703 Base-Backbone interact. energy: 0.017 local terms energy: -133.095844 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -603.894005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.894005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144123 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.214 local terms energy: -161.356088 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.757291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.757291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193213 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.001 local terms energy: -158.061708 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.002 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: 154 Temperature: 1.000000 Total energy: -597.669627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.669627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.950045 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.001 local terms energy: -156.856319 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.432462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672148 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.001 local terms energy: -165.927833 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.939 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -567.703853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.703853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917894 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.576 local terms energy: -146.965137 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -48.613 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -581.174721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779170 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.001 local terms energy: -156.472862 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -577.196796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547882 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.003 local terms energy: -153.204785 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.051 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -556.364502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030815 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.300 local terms energy: -145.940109 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -536.291492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.291492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.992035 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.267 local terms energy: -143.657809 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -505.594841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.594841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.327605 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -137.479 Base-Backbone interact. energy: -1.291 local terms energy: -127.620405 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -42.609 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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.561842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727694 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.002 local terms energy: -165.386867 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.817 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.713369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948618 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.003 local terms energy: -167.255052 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -591.282422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420938 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.002 local terms energy: -161.888455 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -583.413124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916045 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.241 local terms energy: -158.496849 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -585.955947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169759 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -158.169260 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -579.245384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418280 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.005 local terms energy: -147.999837 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.765 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -564.339151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622268 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.238 local terms energy: -151.409117 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -47.958 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -541.901889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104298 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.004 local terms energy: -132.136651 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -547.979479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621689 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.009 local terms energy: -141.962930 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -47.571 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -454.176895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.176895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.965641 (E_RNA) where: Base-Base interactions energy: -342.461 where: short stacking energy: -132.696 Base-Backbone interact. energy: 0.434 local terms energy: -115.938673 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -605.763880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224224 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.197 local terms energy: -173.008547 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -593.027603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434152 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.007 local terms energy: -156.526701 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.419 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -597.541518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616136 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.043 local terms energy: -168.117415 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.200 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -588.915034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.435857 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.002 local terms energy: -158.767015 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -589.892867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240374 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.044 local terms energy: -155.069049 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -51.133 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -573.182120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924165 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.011 local terms energy: -152.972781 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -567.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483630 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.001 local terms energy: -152.214778 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -542.979035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.979035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599017 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -146.445 Base-Backbone interact. energy: 0.884 local terms energy: -141.283718 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -570.815693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038041 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -159.971 Base-Backbone interact. energy: 2.785 local terms energy: -151.161175 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -461.937305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.326715 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.033 local terms energy: -122.782607 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.197099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.197099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.450100 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.122 local terms energy: -165.246600 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.170 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -594.771841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.771841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981598 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.212 local terms energy: -169.486640 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -588.635549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.635549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884589 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.013 local terms energy: -151.354938 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.068 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -588.921195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142699 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.291 local terms energy: -152.226098 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.924 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: 157 Temperature: 1.100000 Total energy: -574.542710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251280 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.043 local terms energy: -146.973037 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -572.693543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.693543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923444 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.239 local terms energy: -139.997333 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.888 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -570.473770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.473770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.871279 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.292 local terms energy: -155.960110 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -569.498841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023440 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.006 local terms energy: -148.299737 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.712 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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -537.810698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.810698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.335115 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.009 local terms energy: -132.768837 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -49.235 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -480.335426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.335426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.176319 (E_RNA) where: Base-Base interactions energy: -350.022 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.366 local terms energy: -134.789085 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -602.393300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477475 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.002 local terms energy: -170.793744 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -600.767467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.090135 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.000 local terms energy: -166.600973 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -593.142570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362323 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.308 local terms energy: -164.858423 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.506571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702771 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.000 local terms energy: -157.085063 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -576.171616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644561 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.003 local terms energy: -153.358161 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.027 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -574.252170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.252170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555581 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -152.789601 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -47.821 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -566.686863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165641 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.290 local terms energy: -158.427743 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -561.656122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002581 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -156.147 Base-Backbone interact. energy: 0.708 local terms energy: -149.635527 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -50.607 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -543.627802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194195 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.132 local terms energy: -141.204535 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.419 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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -468.451223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415134 (E_RNA) where: Base-Base interactions energy: -349.512 where: short stacking energy: -134.210 Base-Backbone interact. energy: 0.647 local terms energy: -121.550312 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -604.539857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826964 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -169.896 Base-Backbone interact. energy: 0.076 local terms energy: -166.963671 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -52.408 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -604.662261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.217943 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.004 local terms energy: -169.564584 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.517851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690301 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.308 local terms energy: -168.944021 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.612 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -589.626589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197702 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.000 local terms energy: -155.247496 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -576.484720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.449711 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.077 local terms energy: -147.561979 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -569.063526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523778 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.291 local terms energy: -142.273459 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -568.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959754 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.322 local terms energy: -146.157999 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.680 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -561.979976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.979976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496326 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.006 local terms energy: -145.390480 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -545.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191415 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.003 local terms energy: -142.787158 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -460.123968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.123968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908681 (E_RNA) where: Base-Base interactions energy: -345.613 where: short stacking energy: -128.188 Base-Backbone interact. energy: 0.356 local terms energy: -117.828429 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -603.854790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127559 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.004 local terms energy: -155.527849 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -600.688971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817691 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.000 local terms energy: -168.813815 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.590 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -601.728829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996733 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.000 local terms energy: -165.020734 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.395 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -597.932823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.932823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243484 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.002 local terms energy: -167.799141 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.454 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -594.674001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891455 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.161 local terms energy: -161.399564 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -572.664258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.664258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378655 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.159 local terms energy: -149.470619 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -557.846150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.972415 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.184 local terms energy: -138.473169 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -47.652 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -553.218651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997711 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.214 local terms energy: -142.957204 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -551.896774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182810 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.001 local terms energy: -139.201439 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -465.989746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.989746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575366 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -130.047 Base-Backbone interact. energy: 1.206 local terms energy: -123.606294 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.314945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.314945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.030594 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -176.049 Base-Backbone interact. energy: -0.002 local terms energy: -163.894574 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -52.704 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.171161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565655 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.177 local terms energy: -160.415181 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.941788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340543 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.608 local terms energy: -153.352893 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376754 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.002 local terms energy: -161.112269 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -594.104002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498368 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.041 local terms energy: -162.757010 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -571.983261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684483 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.157 local terms energy: -156.632420 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -566.355614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262095 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -155.841467 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -542.792549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.792549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246665 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.003 local terms energy: -131.444069 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -46.883 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -558.793343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.074633 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.357 local terms energy: -148.317884 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -49.315 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -477.174011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900203 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -129.149 Base-Backbone interact. energy: 0.369 local terms energy: -114.422532 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -31.177 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -615.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.647338 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.944246 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -52.720 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -605.737766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.737766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.904207 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.000 local terms energy: -161.831939 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -591.948545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318551 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.002 local terms energy: -157.228020 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.793 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -586.819343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.178242 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.000 local terms energy: -156.869312 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.359 (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: 162 Temperature: 1.100000 Total energy: -598.107576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287919 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.002 local terms energy: -160.289773 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -572.483156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109787 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.147 local terms energy: -157.977685 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -563.176501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440316 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.580 local terms energy: -153.326984 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -572.200872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.200872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503537 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.289 local terms energy: -152.631619 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -558.420903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607882 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.001 local terms energy: -150.777244 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -480.043597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.043597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.341690 (E_RNA) where: Base-Base interactions energy: -355.667 where: short stacking energy: -130.028 Base-Backbone interact. energy: 2.897 local terms energy: -127.759676 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -603.903092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.464034 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.293 local terms energy: -161.725264 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -601.505875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.505875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795216 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.000 local terms energy: -167.148319 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -588.932080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130300 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.478 local terms energy: -156.749011 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -588.352626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936843 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.006 local terms energy: -156.762584 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.634 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -580.540653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824706 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.003 local terms energy: -157.942810 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -581.537150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837016 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.016 local terms energy: -153.785018 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -50.548 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -560.130711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.632738 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.019 local terms energy: -148.954330 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -556.715880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877689 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.001 local terms energy: -142.525570 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -556.861231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.861231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315730 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.004 local terms energy: -140.504155 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -47.147 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -486.693120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.693120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448053 (E_RNA) where: Base-Base interactions energy: -371.427 where: short stacking energy: -136.553 Base-Backbone interact. energy: 2.666 local terms energy: -118.686542 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -37.703 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.765698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936047 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.004 local terms energy: -163.178758 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.826 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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -596.077357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922587 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.239 local terms energy: -159.924824 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -596.258615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.258615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520565 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -158.598406 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -590.514988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941853 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.239 local terms energy: -165.113871 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -581.564921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.841010 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.001 local terms energy: -150.743974 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -565.472391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950977 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.006 local terms energy: -138.599979 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -564.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539716 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.332 local terms energy: -137.328430 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.344 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -556.232447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765199 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.004 local terms energy: -150.687353 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.883 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: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -560.352797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758246 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.578 local terms energy: -152.260324 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.348 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -494.966044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.966044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573457 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -130.732 Base-Backbone interact. energy: 3.802 local terms energy: -126.798812 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -37.849 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -605.257399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333376 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.504493 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.699253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.699253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959191 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.000 local terms energy: -161.867620 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.518 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -593.249322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323905 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.124 local terms energy: -153.951577 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.160 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -597.179496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.633696 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.006 local terms energy: -160.062347 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.312 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -579.083975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252927 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -164.823 Base-Backbone interact. energy: 0.450 local terms energy: -151.520192 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -577.038952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282910 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.003 local terms energy: -143.151379 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -574.338665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738608 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.172 local terms energy: -157.939665 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -555.629102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844286 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.011 local terms energy: -135.578456 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -50.356 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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -557.663666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041096 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.283 local terms energy: -136.645477 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -495.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920505 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -134.930 Base-Backbone interact. energy: 0.610 local terms energy: -123.350391 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -36.898 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -607.356146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.356146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619761 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.003 local terms energy: -164.407342 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -599.659948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826044 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.002 local terms energy: -157.465436 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -595.682529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982785 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.000 local terms energy: -166.511672 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -585.627303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105549 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.042 local terms energy: -156.492413 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -577.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381276 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.285 local terms energy: -160.338691 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -50.023 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -576.011598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462420 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.413 local terms energy: -155.419791 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -560.254901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.963342 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.003 local terms energy: -144.432852 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.375 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -568.530431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423872 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.157 local terms energy: -162.111442 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.955 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -547.786578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170349 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.003 local terms energy: -147.216591 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -49.386 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: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -513.337261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.337261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.929084 (E_RNA) where: Base-Base interactions energy: -378.333 where: short stacking energy: -134.500 Base-Backbone interact. energy: 2.769 local terms energy: -138.365375 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.259 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -604.139881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.139881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429798 (E_RNA) where: Base-Base interactions energy: -443.164 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.001 local terms energy: -161.264830 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.227 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -602.095264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195064 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.001 local terms energy: -170.086982 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.664814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786193 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.009 local terms energy: -160.898688 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.455 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: 167 Temperature: 1.050000 Total energy: -588.432340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786862 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.044 local terms energy: -151.950887 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -577.880021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.880021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985717 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.211 local terms energy: -152.588278 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.343 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -570.756984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.756984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046042 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.001 local terms energy: -151.025933 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.851 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -566.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573479 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.247 local terms energy: -147.723181 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.139 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: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -558.872804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481880 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.005 local terms energy: -143.529195 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -48.513 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -545.440658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563924 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.085 local terms energy: -136.475018 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -45.308 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: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -480.511214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.511214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609670 (E_RNA) where: Base-Base interactions energy: -371.555 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.197 local terms energy: -111.744900 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -598.656446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888595 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.123 local terms energy: -158.324566 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.496630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757947 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.006 local terms energy: -155.494215 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.345 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -593.323006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437135 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.759978 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.009 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: 168 Temperature: 1.050000 Total energy: -603.006141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.006141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202704 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.581 local terms energy: -162.119229 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.254 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -567.489857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091259 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.126 local terms energy: -146.927820 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -579.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359682 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.124 local terms energy: -150.363347 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.243915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.243915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847335 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.002 local terms energy: -149.296658 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -558.205060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645770 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.003 local terms energy: -137.965038 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -546.497873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786669 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.006 local terms energy: -147.162324 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -42.546 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -472.941498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.790417 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -130.083 Base-Backbone interact. energy: 0.526 local terms energy: -130.423405 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -597.653183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536386 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.015 local terms energy: -165.828593 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.907 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: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -607.968717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162391 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.000 local terms energy: -171.754482 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -53.297 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -593.734194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.912606 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.016 local terms energy: -156.584349 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -585.634907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.634907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.103511 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.001 local terms energy: -154.853828 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -600.124100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264715 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.002 local terms energy: -158.972468 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -48.429 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: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -572.709294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788728 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.000 local terms energy: -156.664262 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -559.698248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195049 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.001 local terms energy: -132.228680 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -555.636506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.636506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291659 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.005 local terms energy: -138.236215 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -544.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330842 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.643 local terms energy: -141.570480 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -486.512946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.512946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.169651 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.637 local terms energy: -114.983532 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -35.507 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -599.550666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627641 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.244 local terms energy: -164.713085 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.559 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -593.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727812 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.243 local terms energy: -156.840359 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.033 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -586.862274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141433 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.027 local terms energy: -148.412792 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -589.518518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833222 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.409836 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -580.356368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721693 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.003 local terms energy: -151.822422 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -567.994376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297512 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.000 local terms energy: -148.178559 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.020 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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -564.694506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.902239 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.157 local terms energy: -149.269241 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -562.832149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128535 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.124 local terms energy: -139.319737 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -557.851355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882794 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.000 local terms energy: -153.405627 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.131 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -478.829308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.301671 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.411 local terms energy: -127.743942 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.164614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.164614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.231517 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.165 local terms energy: -165.342581 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -596.188152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521798 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.006 local terms energy: -157.451067 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -591.936942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434324 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.016 local terms energy: -158.337146 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -579.669212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899506 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.163 local terms energy: -149.661160 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -48.444 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -585.044912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309409 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.018 local terms energy: -157.172895 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.819721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110032 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.006 local terms energy: -157.803094 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -569.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.603158 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.290 local terms energy: -161.337828 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -558.071908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630336 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.007 local terms energy: -138.240367 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.209 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -559.212311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896653 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.001 local terms energy: -139.574037 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -483.738717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.738717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.425696 (E_RNA) where: Base-Base interactions energy: -369.188 where: short stacking energy: -135.358 Base-Backbone interact. energy: 2.087 local terms energy: -120.324623 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -602.950218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423952 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.250 local terms energy: -169.239510 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -607.697276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826969 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.001 local terms energy: -163.536716 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -595.873115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992605 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.000 local terms energy: -157.970823 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.887 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.718804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011009 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.003 local terms energy: -155.179628 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -586.235644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453883 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.001 local terms energy: -158.151401 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.048 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -576.667977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.667977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149880 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.007 local terms energy: -144.174212 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -570.471968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636152 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.042 local terms energy: -139.053749 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -560.014502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.499912 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.184 local terms energy: -144.109756 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.533 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: 172 Temperature: 1.300000 Total energy: -552.822585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.221500 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.000 local terms energy: -140.427177 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -483.934429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.934429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.021767 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -143.732 Base-Backbone interact. energy: 0.331 local terms energy: -119.753619 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.087 (S_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: 173 Temperature: 0.900000 Total energy: -598.085118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361694 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.123 local terms energy: -159.263841 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -592.501116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864679 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.450 local terms energy: -161.260096 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -588.611562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801557 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -161.321166 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -47.486 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -590.228049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.228049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012084 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.002 local terms energy: -155.536680 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -49.587 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: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -579.184129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672426 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -152.049311 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -47.209 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: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -570.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930082 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.217 local terms energy: -157.005118 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -561.233654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845688 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.003 local terms energy: -145.344498 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -571.488217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742656 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.609 local terms energy: -153.190092 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -49.130 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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -559.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638098 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.006 local terms energy: -145.240527 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.036 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -495.817341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.817341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.095976 (E_RNA) where: Base-Base interactions energy: -363.695 where: short stacking energy: -140.059 Base-Backbone interact. energy: -0.166 local terms energy: -134.367747 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.075909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.075909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336000 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.002 local terms energy: -163.883501 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -594.994942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589829 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.540 local terms energy: -152.353017 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.242 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -588.529937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857914 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.020 local terms energy: -161.003615 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -574.783808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.783808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.441513 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.143 local terms energy: -157.432913 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -585.377442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893665 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.670833 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -568.858368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490327 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.002 local terms energy: -149.365595 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -575.481076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737793 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.007 local terms energy: -150.912605 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -569.170454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517092 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.043 local terms energy: -142.367647 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -554.548856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.548856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.832461 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.122 local terms energy: -145.372510 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -471.465773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.465773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.723143 (E_RNA) where: Base-Base interactions energy: -354.311 where: short stacking energy: -131.041 Base-Backbone interact. energy: -0.490 local terms energy: -117.922697 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -618.562294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.562294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.838453 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.000 local terms energy: -168.007240 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -50.862 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -599.738179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989380 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.001 local terms energy: -155.103129 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -48.617 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -590.313824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556874 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -167.653 Base-Backbone interact. energy: 0.885 local terms energy: -151.054053 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -592.868378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433044 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.063 local terms energy: -159.004710 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -50.462 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -581.051390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765030 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.002 local terms energy: -158.700920 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.014222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289136 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.002 local terms energy: -157.400523 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -567.676839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916650 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.002 local terms energy: -140.889811 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -556.661021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469582 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.166 local terms energy: -133.010229 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -557.945122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.272777 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.003 local terms energy: -137.994336 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -476.736277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.287700 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -135.353 Base-Backbone interact. energy: -1.061 local terms energy: -120.611971 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 3.551 (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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -607.077163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.077163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439912 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.000 local terms energy: -167.467766 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.337 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.163345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380786 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.002 local terms energy: -162.199574 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.795 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -586.612021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.612021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.798239 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.006 local terms energy: -153.458380 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -591.348795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579541 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.002 local terms energy: -152.770342 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.201 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -581.130592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227470 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.213 local terms energy: -155.866157 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -48.315 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -569.651737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019891 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.284 local terms energy: -152.473963 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -49.111 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -570.232789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540998 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.423 local terms energy: -151.876801 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -560.148300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.692927 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.002 local terms energy: -147.907451 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.157 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -543.690381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.690381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.267504 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.001 local terms energy: -140.355780 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -46.824 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -467.924748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.888684 (E_RNA) where: Base-Base interactions energy: -353.981 where: short stacking energy: -129.662 Base-Backbone interact. energy: 0.053 local terms energy: -117.960714 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -612.839308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.839308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.236691 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.041 local terms energy: -172.672153 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.480 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: 177 Temperature: 0.950000 Total energy: -611.323323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.323323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735500 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -167.439609 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -591.358489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834294 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.001 local terms energy: -152.355135 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -583.650184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.650184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914963 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.000 local terms energy: -162.674465 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589652 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.575 local terms energy: -148.333241 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -577.010981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400473 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.001 local terms energy: -157.971344 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -569.768210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034462 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.280 local terms energy: -144.734914 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -561.397319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637432 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.002 local terms energy: -137.666847 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -557.958686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387898 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.319 local terms energy: -140.543206 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -47.848 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -466.012314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.012314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.591059 (E_RNA) where: Base-Base interactions energy: -357.253 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.364 local terms energy: -110.973933 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -603.033323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580913 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.486 local terms energy: -167.230215 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.429915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.872034 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.001 local terms energy: -165.969557 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -47.743 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -598.641603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785241 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.003 local terms energy: -152.966252 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -587.512140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870870 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.003 local terms energy: -166.748779 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -590.383825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685725 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.122 local terms energy: -159.191087 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -567.322808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411391 (E_RNA) where: Base-Base interactions energy: -415.300 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.009 local terms energy: -152.102335 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -565.213041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.213041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608110 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.049 local terms energy: -146.726634 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.467 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -566.117828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282426 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.280 local terms energy: -143.761013 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -51.185 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -551.998178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.998178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.152030 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.281 local terms energy: -138.563587 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -47.422 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -464.283884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.283884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.414317 (E_RNA) where: Base-Base interactions energy: -357.729 where: short stacking energy: -137.653 Base-Backbone interact. energy: 1.489 local terms energy: -113.174507 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -8.939 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 5.130 (S_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: 179 Temperature: 0.900000 Total energy: -616.606324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.606324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.735523 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.001 local terms energy: -172.192796 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.456 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -601.113631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243533 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.002 local terms energy: -158.221704 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -598.212253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768451 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.134 local terms energy: -165.561429 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -582.813847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071240 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.002 local terms energy: -158.568559 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.304 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: 179 Temperature: 1.100000 Total energy: -576.759631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893514 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.008 local terms energy: -154.474987 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.997 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: 179 Temperature: 1.150000 Total energy: -582.295234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020887 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.001 local terms energy: -153.870182 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -557.356468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109578 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.156 local terms energy: -141.885674 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -575.734190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894945 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.001 local terms energy: -155.893446 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -556.531318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079609 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.002 local terms energy: -141.538643 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -501.534064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.534064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.964228 (E_RNA) where: Base-Base interactions energy: -367.549 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.181 local terms energy: -141.234309 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -611.797629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.797629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.880578 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.003 local terms energy: -168.244811 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.487385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991593 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.011 local terms energy: -165.102464 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -587.824786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364603 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.156 local terms energy: -164.017460 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -585.661095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540982 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -154.649605 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -577.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326624 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.004 local terms energy: -154.239352 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -565.139689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491030 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.011 local terms energy: -142.991241 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.647 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -566.737013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165826 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.000 local terms energy: -146.179723 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -553.947964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444249 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.003 local terms energy: -143.731710 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -505.109795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922554 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -150.197 Base-Backbone interact. energy: -1.083 local terms energy: -125.922327 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -541.274126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.081140 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.003 local terms energy: -150.813818 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.747065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.747065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898374 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.287 local terms energy: -165.369160 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -599.957208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.227519 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.581 local terms energy: -158.379062 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -597.035355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696432 (E_RNA) where: Base-Base interactions energy: -445.169 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.241 local terms energy: -152.286487 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.852 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -597.145892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.346463 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.122 local terms energy: -154.891654 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -574.243239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401716 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.001 local terms energy: -146.187085 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.001 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -572.551360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965695 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.005 local terms energy: -153.044402 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -571.130999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.501476 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.734 local terms energy: -149.632102 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -560.625150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743337 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.002 local terms energy: -152.184899 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -499.077713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.077713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652193 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -143.251 Base-Backbone interact. energy: 2.910 local terms energy: -116.592836 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -532.601901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.601901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.253101 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -154.597 Base-Backbone interact. energy: 0.225 local terms energy: -133.501076 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.132621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174232 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.005 local terms energy: -156.235086 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -599.534197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918521 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.007 local terms energy: -161.125104 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -591.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558878 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.402 local terms energy: -152.935899 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.012 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.497911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874590 (E_RNA) where: Base-Base interactions energy: -427.089 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -160.783987 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.287 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -583.836599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.270440 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.244 local terms energy: -156.013649 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -561.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.768684 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.157 local terms energy: -140.913028 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -558.984920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.569688 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.005 local terms energy: -135.477201 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -49.585 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -561.296566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449678 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.129 local terms energy: -144.846140 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -545.953526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.953526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469672 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.005 local terms energy: -136.568280 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -45.589 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -513.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740379 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.791 local terms energy: -127.597943 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -38.421 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -607.187115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288755 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.002 local terms energy: -162.684599 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.744009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.744009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033125 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.240 local terms energy: -164.976817 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -592.752667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992229 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.583 local terms energy: -156.619393 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -593.337452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519915 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.160 local terms energy: -160.640953 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -584.646290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989519 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -155.224350 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.904 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -561.513896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029011 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.001 local terms energy: -140.630118 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -555.706547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235954 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -134.035321 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -49.111 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -552.427680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.427680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675678 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.159 local terms energy: -136.118969 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.443 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: 183 Temperature: 1.300000 Total energy: -551.632132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.632132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092527 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -137.972691 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.717 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -493.013048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.013048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.791179 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -141.345 Base-Backbone interact. energy: 0.450 local terms energy: -124.470370 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -39.821 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.673558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788607 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.001 local terms energy: -162.571614 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -602.430566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.430566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768248 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.014 local terms energy: -165.346302 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.910 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: 184 Temperature: 1.000000 Total energy: -609.124253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.124253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235387 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.000 local terms energy: -162.641912 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -52.031 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -582.604160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764532 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -146.610953 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -594.113801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346655 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.123 local terms energy: -158.077466 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -576.117606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471455 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.239 local terms energy: -151.894896 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.716 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -571.608091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989479 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.044 local terms energy: -145.990562 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -557.746465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.746465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080358 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.091 local terms energy: -149.883396 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -46.357 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -559.147654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452822 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.025 local terms energy: -152.106440 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.320 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -494.659579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.201615 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.703 local terms energy: -105.529793 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -600.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.504781 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.002 local terms energy: -167.147776 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.463 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: 185 Temperature: 0.950000 Total energy: -597.202563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.202563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225619 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.369 local terms energy: -163.269411 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -590.825047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155189 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.003 local terms energy: -158.321740 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.801 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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -586.768209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906157 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.332 local terms energy: -163.430129 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -593.895884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077457 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.005 local terms energy: -157.358269 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -576.002077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.531567 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.240 local terms energy: -152.398256 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.591 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -569.433512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711615 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.591 local terms energy: -143.858030 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -560.318771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835894 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.003 local terms energy: -151.051859 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.961 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -555.529611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918521 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.013 local terms energy: -148.320065 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -491.431829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.431829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.979241 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -141.420 Base-Backbone interact. energy: 4.132 local terms energy: -120.431629 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -606.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670049 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.000 local terms energy: -160.037157 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -51.061 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -593.672550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848367 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.004 local terms energy: -157.660775 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -604.302259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694153 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.606 local terms energy: -164.448386 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -586.440722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.143115 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.002 local terms energy: -160.025244 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.345 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -585.325404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363701 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.001 local terms energy: -152.699229 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -49.380 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -577.799460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064609 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.001 local terms energy: -152.568201 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -561.758383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.211995 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.003 local terms energy: -155.146579 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -564.723885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963502 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.003 local terms energy: -147.430034 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -551.231257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.922924 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.393 local terms energy: -148.734832 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.933 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -486.046363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.046363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.067986 (E_RNA) where: Base-Base interactions energy: -364.969 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.419 local terms energy: -121.679957 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -36.093 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: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.962595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.292986 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.042 local terms energy: -167.021313 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.000 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -603.039105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141116 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.010 local terms energy: -169.977025 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -597.576317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.576317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089869 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.001 local terms energy: -163.085344 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -589.990659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.272552 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.122 local terms energy: -152.408734 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.729433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119140 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.022 local terms energy: -156.003606 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.726 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -568.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532704 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.008 local terms energy: -153.009532 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.271 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -576.556676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775845 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.006 local terms energy: -163.147785 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -544.471230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.742560 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.015 local terms energy: -135.685993 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -568.296269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861299 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.005 local terms energy: -148.826255 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.223 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -492.987522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.987522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.698080 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -137.713 Base-Backbone interact. energy: 6.301 local terms energy: -124.349364 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -599.940429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418250 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.001 local terms energy: -162.341677 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -596.822672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929892 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.001 local terms energy: -155.049719 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.019112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157052 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.002 local terms energy: -160.809005 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -597.107219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251596 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.006 local terms energy: -165.046796 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -559.515531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.515531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099009 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.003 local terms energy: -146.935256 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.919 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: 188 Temperature: 1.150000 Total energy: -569.225337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462693 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.082 local terms energy: -139.507513 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -556.453826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.631270 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.010 local terms energy: -136.744495 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -565.952066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741542 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.213 local terms energy: -147.288113 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -562.478299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721626 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -149.025686 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -49.163 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: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -491.123198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.980777 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -137.450 Base-Backbone interact. energy: 0.611 local terms energy: -124.797648 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.719939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074899 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.043 local terms energy: -156.315693 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.581 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: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.322300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588004 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.001 local terms energy: -163.898678 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -586.886354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073295 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.026 local terms energy: -154.503560 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.258 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -584.638070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038758 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.003 local terms energy: -152.029280 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -586.086269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.419298 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.001 local terms energy: -162.047428 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -572.787701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.335526 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.331 local terms energy: -147.844957 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -578.640842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835404 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.003 local terms energy: -148.221405 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -563.723215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980026 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.023 local terms energy: -143.972473 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -552.701750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946989 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.587 local terms energy: -140.450311 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -487.738814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.738814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.841729 (E_RNA) where: Base-Base interactions energy: -376.728 where: short stacking energy: -139.584 Base-Backbone interact. energy: 3.074 local terms energy: -117.388028 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -595.612895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803150 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.135 local terms energy: -159.298061 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -600.958195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.958195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230953 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.631 local terms energy: -163.374345 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -587.666671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965633 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -158.455625 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.651 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -590.556393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955828 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.260 local terms energy: -151.143041 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -577.854552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039187 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.251 local terms energy: -157.350839 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -570.718644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407324 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.240 local terms energy: -143.784267 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -552.163474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297747 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.003 local terms energy: -143.191710 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -560.704152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689396 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.000 local terms energy: -160.408898 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -565.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544767 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -149.192197 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -495.565984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425048 (E_RNA) where: Base-Base interactions energy: -365.755 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.453 local terms energy: -132.743818 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.619949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662011 (E_RNA) where: Base-Base interactions energy: -446.233 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.043 local terms energy: -163.386340 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -602.468272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630652 (E_RNA) where: Base-Base interactions energy: -443.418 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.042 local terms energy: -159.170116 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.913911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052400 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.002 local terms energy: -156.624304 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -579.809132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151309 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.034 local terms energy: -148.780774 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -587.694835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762219 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.008 local terms energy: -156.260390 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -579.593072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146804 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.015 local terms energy: -158.835707 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -52.725 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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -554.504312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206627 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.003 local terms energy: -132.426122 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -45.253 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -557.760767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040080 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.002 local terms energy: -138.168518 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -552.972806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.401944 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.002 local terms energy: -134.812847 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -49.823 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -487.126903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.126903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339130 (E_RNA) where: Base-Base interactions energy: -372.697 where: short stacking energy: -149.666 Base-Backbone interact. energy: 1.060 local terms energy: -116.702574 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -606.980440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181979 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.241 local terms energy: -161.969843 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.415 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.538275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953860 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.004 local terms energy: -172.853016 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -590.738013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038223 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.004 local terms energy: -163.503529 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.615 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -578.616319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.154093 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -165.258 Base-Backbone interact. energy: 0.353 local terms energy: -145.542620 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -584.223223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408280 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.001 local terms energy: -149.823135 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -572.567386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183920 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.003 local terms energy: -155.851298 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -571.146369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426886 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.124 local terms energy: -151.171673 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -546.425713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.280653 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.578 local terms energy: -152.537974 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -559.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629479 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.257 local terms energy: -151.951295 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -491.783390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.783390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.692185 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -134.463 Base-Backbone interact. energy: -0.442 local terms energy: -136.900634 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.072221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.215442 (E_RNA) where: Base-Base interactions energy: -448.475 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.003 local terms energy: -157.737560 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -607.378967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483721 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.165 local terms energy: -167.850004 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.223 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: 193 Temperature: 1.000000 Total energy: -602.583281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718584 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.285 local terms energy: -160.872880 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.192 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.671281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780314 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.011 local terms energy: -154.845752 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -573.484391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692024 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.003 local terms energy: -155.878016 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -572.401234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.735055 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.002 local terms energy: -139.415686 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -571.508274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094104 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.001 local terms energy: -152.181382 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -50.384 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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -563.745964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.207036 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.041 local terms energy: -148.948843 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -50.252 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -540.432461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.432461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581683 (E_RNA) where: Base-Base interactions energy: -403.542 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.004 local terms energy: -137.035562 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -45.307 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -479.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.555201 (E_RNA) where: Base-Base interactions energy: -353.294 where: short stacking energy: -134.037 Base-Backbone interact. energy: 4.103 local terms energy: -132.363515 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -605.893999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.893999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308016 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.000 local terms energy: -171.735405 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.887688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391458 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.059 local terms energy: -167.177257 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -51.781 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -601.313769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556289 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.322 local terms energy: -165.920443 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.253292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360001 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.003 local terms energy: -152.655129 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -590.266285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358834 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.001 local terms energy: -160.909199 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -577.173288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576556 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.007 local terms energy: -154.695839 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -570.782182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089118 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.001 local terms energy: -144.752601 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -48.842 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -559.584350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188166 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.008 local terms energy: -153.820417 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -540.480000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.866226 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.175 local terms energy: -142.949207 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -469.901364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.901364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.960652 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -129.570 Base-Backbone interact. energy: 0.613 local terms energy: -117.521784 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 4.059 (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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -617.755495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.755495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.225083 (E_RNA) where: Base-Base interactions energy: -449.443 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.001 local terms energy: -168.781255 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -602.364694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.661227 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.000 local terms energy: -161.692783 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.591 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -595.501545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774060 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -158.523828 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -586.027017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531191 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.028 local terms energy: -154.771607 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -49.541 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: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.127075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741865 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.008 local terms energy: -147.760684 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -574.390986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.390986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726871 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.001 local terms energy: -154.759890 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.522 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -567.159630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351836 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -141.150982 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.822 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -563.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269634 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.018 local terms energy: -150.823170 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.692 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: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -547.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786768 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.367 local terms energy: -135.291283 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -476.329756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.329756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.292626 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -133.480 Base-Backbone interact. energy: -1.297 local terms energy: -107.553105 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.294243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713517 (E_RNA) where: Base-Base interactions energy: -447.225 where: short stacking energy: -177.246 Base-Backbone interact. energy: -0.001 local terms energy: -160.487806 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.662 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -602.129476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.129476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445548 (E_RNA) where: Base-Base interactions energy: -448.097 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.246 local terms energy: -154.102819 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -590.143471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277091 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.023 local terms energy: -157.413555 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -589.421101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623541 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.010 local terms energy: -155.926789 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -575.687414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042046 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.004 local terms energy: -155.110184 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -562.410795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643611 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.293 local terms energy: -150.885344 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.498 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -576.667090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.667090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823368 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.001 local terms energy: -152.776570 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.311 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -558.653537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.033631 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -145.591157 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -557.514158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822678 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.239 local terms energy: -140.597534 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -476.178901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.178901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051407 (E_RNA) where: Base-Base interactions energy: -356.765 where: short stacking energy: -132.562 Base-Backbone interact. energy: 0.935 local terms energy: -121.221108 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -37.383 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: 197 Temperature: 0.900000 Total energy: -609.124227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.124227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.392338 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.213 local terms energy: -169.376618 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -600.936741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357383 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.042 local terms energy: -160.536442 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.650 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -602.670395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.670395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931846 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.001 local terms energy: -168.264637 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -596.861077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978310 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.002 local terms energy: -155.312586 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -581.586082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.606386 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.003 local terms energy: -161.714036 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -52.668 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -567.455874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820437 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.098 local terms energy: -148.522207 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -576.704183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.704183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249401 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.000 local terms energy: -150.164841 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -47.506 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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -560.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.278050 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.001 local terms energy: -150.842863 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -567.165614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803682 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.002 local terms energy: -154.328622 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -480.603803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.827589 (E_RNA) where: Base-Base interactions energy: -346.713 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.932 local terms energy: -136.183023 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -602.919045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099708 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.005 local terms energy: -170.215427 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.322 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.876693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.281138 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.000 local terms energy: -171.919348 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.014 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -599.024872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447720 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.585628 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.947 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.066188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868002 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.022 local terms energy: -159.981226 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -584.252322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481723 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.007 local terms energy: -152.370750 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.226 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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -576.115257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620354 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.179 local terms energy: -154.231104 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -568.057128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.283984 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.001 local terms energy: -150.221332 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -547.929482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239661 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.006 local terms energy: -144.729841 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.094 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -549.668299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.425151 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.212 local terms energy: -142.932446 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -475.326117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.326117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.496028 (E_RNA) where: Base-Base interactions energy: -346.602 where: short stacking energy: -127.146 Base-Backbone interact. energy: 0.201 local terms energy: -134.094907 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -607.709043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.777889 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -167.928480 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -51.687 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.817947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858467 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.000 local terms energy: -165.723582 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.564 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.198135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388698 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.589 local terms energy: -157.704767 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -590.109126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385025 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.134 local terms energy: -156.443471 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.672952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954912 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.043 local terms energy: -147.460454 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.270 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.919555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652392 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.008 local terms energy: -144.510509 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.858 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -570.273270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.273270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510049 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.037 local terms energy: -144.598220 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -48.370 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -563.439286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.439286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020220 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.001 local terms energy: -145.602418 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -47.821 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: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -542.071056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.071056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203216 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -159.838 Base-Backbone interact. energy: 0.222 local terms energy: -125.720707 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -488.350927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.350927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177209 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.506 local terms energy: -119.846322 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.823 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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.665917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761038 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.000 local terms energy: -174.136621 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.999870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046159 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.001 local terms energy: -159.213958 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -591.487547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796718 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.157 local terms energy: -171.762481 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.854116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472520 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.001 local terms energy: -159.949626 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.991 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.345311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.345311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696086 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.042 local terms energy: -147.796949 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -562.907064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262643 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.004 local terms energy: -147.657500 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.331 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -568.367705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610054 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.002 local terms energy: -149.092966 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -564.671788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.671788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369291 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.293 local terms energy: -142.283628 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -552.788466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949907 (E_RNA) where: Base-Base interactions energy: -400.795 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.001 local terms energy: -152.153228 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -484.851673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.851673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.733673 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.525 local terms energy: -124.686670 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 2.882 (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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.254248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354257 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.002 local terms energy: -167.399920 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -607.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485328 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.000 local terms energy: -166.691418 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -596.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915864 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.000 local terms energy: -157.437196 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.300040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570878 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.029 local terms energy: -154.919286 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.353 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -577.390087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645416 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.001 local terms energy: -148.726677 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -46.838 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -575.557690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759125 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.003 local terms energy: -148.753700 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -571.112889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850075 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.002 local terms energy: -147.806552 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -50.443 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: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -559.634325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894099 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.001 local terms energy: -148.264243 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -562.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476759 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.008 local terms energy: -141.634354 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.024 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -498.146295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.146295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.507865 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.041 local terms energy: -125.663980 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -600.274196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611498 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.001 local terms energy: -162.724628 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -601.259563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420934 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.000 local terms energy: -159.006274 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -590.963826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791556 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.043 local terms energy: -155.783076 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.828 (S_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: 202 Temperature: 1.050000 Total energy: -584.665673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690335 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.285 local terms energy: -158.626998 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -578.523085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773536 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.064 local terms energy: -151.940220 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.771 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: 202 Temperature: 1.150000 Total energy: -577.080966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396382 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.001 local terms energy: -153.780466 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -572.845033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017650 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.023 local terms energy: -151.411908 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -562.832763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037071 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.416 local terms energy: -135.857099 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -553.940488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446756 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.217 local terms energy: -148.676043 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.014 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -465.373314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.373314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.918396 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.659 local terms energy: -109.365204 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -35.167 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -604.890954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074930 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.001 local terms energy: -168.185636 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -599.489993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722674 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.002 local terms energy: -155.873459 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.091 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -590.028694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153536 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.157 local terms energy: -159.404789 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.815287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023994 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.010 local terms energy: -168.473985 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -580.378412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498338 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.001 local terms energy: -155.915812 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.648437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288223 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.294 local terms energy: -160.428372 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.738 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -558.209552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880586 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -139.172967 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -555.565446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723569 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.003 local terms energy: -146.143779 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -544.298368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024035 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.002 local terms energy: -140.616730 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -477.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370584 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -141.895 Base-Backbone interact. energy: -1.197 local terms energy: -121.282141 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.848569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888189 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.001 local terms energy: -159.349321 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -597.163787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.510654 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.000 local terms energy: -161.321646 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.990 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -587.615154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844166 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.002 local terms energy: -151.549813 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.704 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.338982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587726 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.001 local terms energy: -161.506751 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -591.450655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747503 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.001 local terms energy: -160.752302 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -564.516100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963329 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.006 local terms energy: -145.683599 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -573.126781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386450 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.009 local terms energy: -144.934882 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -561.685023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357735 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.001 local terms energy: -144.223012 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.509 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -550.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786952 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.241 local terms energy: -143.477612 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.663 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -486.346100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.707520 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -138.960 Base-Backbone interact. energy: 1.997 local terms energy: -124.389282 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -608.752051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867524 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.123 local terms energy: -166.678909 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -600.158147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446189 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -177.548 Base-Backbone interact. energy: -0.238 local terms energy: -161.406850 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -598.178452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453414 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.006 local terms energy: -157.944653 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.712 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: 205 Temperature: 1.050000 Total energy: -593.763177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.763177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370691 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -172.497647 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -588.891685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004965 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.046 local terms energy: -155.290562 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -576.669794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938727 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.000 local terms energy: -154.036646 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -561.831509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344989 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.001 local terms energy: -144.958698 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -555.728488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611543 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.004 local terms energy: -143.489962 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -49.449 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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -550.382722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.382722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584639 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -138.367801 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -47.488 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -483.288016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263418 (E_RNA) where: Base-Base interactions energy: -364.371 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.300 local terms energy: -122.592414 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -614.430164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.505687 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.000 local terms energy: -173.013012 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -50.864 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -611.405230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.405230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.859911 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.006 local terms energy: -169.782732 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -53.025 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -602.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706427 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -172.086199 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.611 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -581.374873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614836 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.003 local terms energy: -149.307846 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -49.756 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -581.838492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021936 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.002 local terms energy: -155.327662 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -585.123700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287311 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.002 local terms energy: -149.581654 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -566.525479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930161 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.012 local terms energy: -140.831144 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.771 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -561.663416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041891 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.124 local terms energy: -139.042793 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -49.836 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -552.945363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186231 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.003 local terms energy: -129.773445 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -484.434940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.434940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.098790 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -136.604 Base-Backbone interact. energy: -0.263 local terms energy: -119.279616 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -34.042 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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -604.541561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172691 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.293 local terms energy: -165.846693 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.159 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -602.564357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772250 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.001 local terms energy: -172.407367 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -51.942 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.040568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.040568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322187 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.001 local terms energy: -154.857356 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -591.998777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516179 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.002 local terms energy: -158.095603 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.812 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -576.652851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278998 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.034 local terms energy: -151.706982 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -569.849163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249060 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.258 local terms energy: -143.818320 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -47.033 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -568.683511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.683511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145670 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.001 local terms energy: -151.039285 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -562.419444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829247 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.041 local terms energy: -148.271267 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.532 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -554.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740552 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.013 local terms energy: -134.753128 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -476.752103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.752103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.086867 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -126.701 Base-Backbone interact. energy: 0.272 local terms energy: -120.938311 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -604.189352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550740 (E_RNA) where: Base-Base interactions energy: -448.053 where: short stacking energy: -177.705 Base-Backbone interact. energy: -0.001 local terms energy: -156.496346 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -602.400828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606350 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.122 local terms energy: -155.966374 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.165 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -604.170812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.549765 (E_RNA) where: Base-Base interactions energy: -446.931 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.002 local terms energy: -157.616716 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -596.423862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679308 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.041 local terms energy: -159.529730 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -577.260423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602912 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.002 local terms energy: -151.158221 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -571.128780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.128780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698776 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.002 local terms energy: -146.096439 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -565.349806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523714 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.041 local terms energy: -153.690963 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.515 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -567.867605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681434 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.001 local terms energy: -145.884898 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -555.637234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.637234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792436 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.001 local terms energy: -132.340646 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -495.982001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.982001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110037 (E_RNA) where: Base-Base interactions energy: -365.113 where: short stacking energy: -139.282 Base-Backbone interact. energy: 2.422 local terms energy: -134.419055 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -616.400792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.400792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.447755 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.588 local terms energy: -168.998010 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.981878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136851 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -157.903673 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.602 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: 209 Temperature: 1.000000 Total energy: -593.276816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527629 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.042 local terms energy: -155.358460 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.006718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738686 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.030 local terms energy: -163.718293 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -50.528 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -582.982298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629918 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -151.052504 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.500 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -566.859871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.859871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196900 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.240 local terms energy: -140.326046 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.641 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -553.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970188 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.007 local terms energy: -136.018568 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -561.834552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024703 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -162.736 Base-Backbone interact. energy: 0.180 local terms energy: -149.192112 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.589 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -539.822980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455685 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.408 local terms energy: -139.456417 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -43.251 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -512.505654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.505654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.656295 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.931 local terms energy: -131.996559 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.492379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.492379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.012468 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.002 local terms energy: -167.678026 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.385 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.495632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.219360 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.020 local terms energy: -164.701329 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -592.286283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.414885 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -165.464 Base-Backbone interact. energy: 0.389 local terms energy: -159.502007 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.316 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: 210 Temperature: 1.050000 Total energy: -584.028314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173287 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.004 local terms energy: -156.782724 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -573.323017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473094 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.002 local terms energy: -146.338438 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.471 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: 210 Temperature: 1.150000 Total energy: -567.121839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781830 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.045 local terms energy: -153.257495 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -571.515750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504103 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -154.308199 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -556.953288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.953288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215396 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.001 local terms energy: -149.224388 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.834 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -539.397653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698377 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.008 local terms energy: -136.446406 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -46.875 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: 210 Temperature: 1.350000 Total energy: -484.437265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.437265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.125688 (E_RNA) where: Base-Base interactions energy: -370.860 where: short stacking energy: -137.685 Base-Backbone interact. energy: -2.168 local terms energy: -117.097417 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.489692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.489692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516214 (E_RNA) where: Base-Base interactions energy: -451.273 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.004 local terms energy: -155.238962 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -602.520304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191280 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.165 local terms energy: -165.403396 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -596.094355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209179 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.003 local terms energy: -165.377457 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.511 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: 211 Temperature: 1.050000 Total energy: -598.540506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753122 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.001 local terms energy: -158.557280 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -582.820553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125570 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.002 local terms energy: -148.831705 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -567.208398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.463202 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.016 local terms energy: -142.296381 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -566.604037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747834 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.001 local terms energy: -145.258071 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.248 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -556.618420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541899 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.004 local terms energy: -141.231069 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -559.081657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330953 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.002 local terms energy: -142.667840 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.154 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: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -486.544626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.544626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103115 (E_RNA) where: Base-Base interactions energy: -370.656 where: short stacking energy: -133.693 Base-Backbone interact. energy: 0.866 local terms energy: -117.312676 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.701420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898054 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -165.048215 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.197 (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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -598.655784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.655784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368475 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.350 local terms energy: -165.080987 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -590.741794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939934 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.017 local terms energy: -158.001929 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -586.081324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.758499 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.001 local terms energy: -158.928059 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -584.665268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781003 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.001 local terms energy: -153.871868 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -569.796493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278759 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.001 local terms energy: -157.727857 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -568.797506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116397 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.003 local terms energy: -140.003535 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -50.644 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -564.576745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073273 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.444 local terms energy: -152.559024 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.970 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: 212 Temperature: 1.300000 Total energy: -555.097946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382874 (E_RNA) where: Base-Base interactions energy: -410.423 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.003 local terms energy: -144.957270 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.041 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -497.413856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.413856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804058 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -136.414 Base-Backbone interact. energy: 0.095 local terms energy: -119.070004 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -35.899 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -611.328668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.328668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.358130 (E_RNA) where: Base-Base interactions energy: -448.798 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.436 local terms energy: -162.123966 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -47.516 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.910328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143137 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.003 local terms energy: -162.289411 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -52.672 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -599.921650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.921650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342235 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.004 local terms energy: -164.673384 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -591.501207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812063 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.042 local terms energy: -159.787648 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -581.023964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474861 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.010 local terms energy: -150.907499 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.742 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -575.532935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764780 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.000 local terms energy: -152.659097 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -48.596 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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -558.348419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874626 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.001 local terms energy: -147.765864 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -546.572515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868943 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.292 local terms energy: -140.599226 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -560.359790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.359790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137725 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.157 local terms energy: -150.126280 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -497.947265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.947265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.752354 (E_RNA) where: Base-Base interactions energy: -375.890 where: short stacking energy: -133.869 Base-Backbone interact. energy: 2.850 local terms energy: -125.712359 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.257006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.257006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.397508 (E_RNA) where: Base-Base interactions energy: -451.159 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.042 local terms energy: -158.196133 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.301591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372976 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.122 local terms energy: -162.513550 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.713 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -594.732035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013900 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.416 local terms energy: -161.768997 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -596.661939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047090 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.002 local terms energy: -160.844766 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -575.542307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713382 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.001 local terms energy: -136.735053 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.951 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -574.929315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245400 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.005 local terms energy: -151.764886 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.316 (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: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -555.307065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943439 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.157 local terms energy: -143.218368 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -551.217296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.217296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056311 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.001 local terms energy: -142.584480 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -558.070407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.070407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300403 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.000 local terms energy: -140.538828 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -47.699 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -499.325653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.325653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684411 (E_RNA) where: Base-Base interactions energy: -367.690 where: short stacking energy: -138.152 Base-Backbone interact. energy: 0.085 local terms energy: -132.080095 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -35.000 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -612.293777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.293777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609836 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.001 local terms energy: -171.621895 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -596.105513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251810 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -163.574875 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.227 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -588.762927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.762927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898133 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.789 local terms energy: -166.960320 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.614689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856505 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.010 local terms energy: -154.863286 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -52.001 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: 215 Temperature: 1.100000 Total energy: -580.919611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.544604 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.660344 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -573.738115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175049 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.007 local terms energy: -153.390226 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -560.411559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.757947 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.025 local terms energy: -151.989756 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -44.954 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -559.264071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636207 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.593 local terms energy: -143.883494 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -556.554651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024516 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.001 local terms energy: -149.277799 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.501 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -484.855734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.855734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.528217 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.439 local terms energy: -112.662973 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -36.310 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -604.193785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467066 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.628 local terms energy: -165.422641 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -600.989444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115162 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.698 local terms energy: -164.578883 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -584.777364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091580 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.032 local terms energy: -152.990220 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.509536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790870 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.005 local terms energy: -156.449431 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -590.646611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787375 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.004 local terms energy: -155.721166 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.504 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -571.681369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937555 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.001 local terms energy: -143.221191 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.080 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -561.598375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.598375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813728 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.021 local terms energy: -139.129834 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -555.209475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060127 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.332 local terms energy: -154.755067 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -541.122508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.724821 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.001 local terms energy: -130.241078 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -44.768 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -485.694835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.694835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489828 (E_RNA) where: Base-Base interactions energy: -359.600 where: short stacking energy: -133.636 Base-Backbone interact. energy: 6.350 local terms energy: -133.239051 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -590.257684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375519 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.001 local terms energy: -152.286734 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.487 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.802872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940691 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.044 local terms energy: -157.143141 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.491 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: 217 Temperature: 1.000000 Total energy: -600.412316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631214 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.002 local terms energy: -164.240202 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -584.891091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128214 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.005 local terms energy: -161.180887 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -580.749637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.749637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162259 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.001 local terms energy: -146.187431 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -578.417762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.417762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626358 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.003 local terms energy: -142.983182 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -570.617124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111539 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.000 local terms energy: -155.160636 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.080 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -559.439782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.718288 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -139.327823 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -535.533759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841789 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.001 local terms energy: -130.310028 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -44.928 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -491.623039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.351275 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.581 local terms energy: -133.160340 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.605759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.605759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.867015 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.001 local terms energy: -163.319399 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.142 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -593.722493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.505120 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.012 local terms energy: -160.559685 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -595.583186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832128 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.122 local terms energy: -166.806958 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.886 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -598.905335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.905335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000403 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.001 local terms energy: -161.928382 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -575.879667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.965516 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.169 local terms energy: -141.753476 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -46.162 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: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -567.056528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.532921 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.734 local terms energy: -149.342034 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -49.976 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -564.232554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790351 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.259 local terms energy: -151.429251 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -570.129449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458468 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.235 local terms energy: -148.331569 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -49.063 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -543.971511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162413 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.003 local terms energy: -125.921536 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -46.465 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -498.886059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.886059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.452490 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -141.618 Base-Backbone interact. energy: 2.396 local terms energy: -115.527673 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -609.294679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.378754 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.002 local terms energy: -166.226348 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.447 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -607.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193504 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.779 local terms energy: -164.749522 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -586.301833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840277 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.544038 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.098 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -577.687036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.687036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769430 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -149.850423 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.344 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -590.755660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.829355 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.001 local terms energy: -159.161887 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -573.673362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038999 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.574 local terms energy: -156.865772 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.857 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -561.089106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941430 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.003 local terms energy: -146.717041 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.484 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -569.718935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005923 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.003 local terms energy: -160.206687 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -548.295877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.517447 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.002 local terms energy: -143.260178 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -496.281926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066424 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.394 local terms energy: -118.133713 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -610.448725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.448725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545918 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.000 local terms energy: -171.191266 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -605.659723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909546 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.963753 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -589.165837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249601 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.004 local terms energy: -157.052354 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.334 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -581.115190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325458 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -148.470919 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.857005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.857005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930908 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.150 local terms energy: -159.011241 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -577.716396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468432 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.239 local terms energy: -153.860909 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -573.889586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162274 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.005 local terms energy: -153.768021 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -578.328256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689698 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -151.924085 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.504 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: 220 Temperature: 1.300000 Total energy: -485.159472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.159472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.916313 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -127.713 Base-Backbone interact. energy: 0.118 local terms energy: -127.692872 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -542.970269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790829 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.084 local terms energy: -131.881543 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.505 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -615.542733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.542733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.618001 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.041 local terms energy: -167.378127 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -602.480508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.566769 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.041 local terms energy: -164.506129 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.510261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.642652 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.001 local terms energy: -157.295120 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -590.491456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702653 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.588 local terms energy: -165.763835 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -575.830366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343565 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.165 local terms energy: -155.511479 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -572.673810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810607 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.590 local terms energy: -153.237405 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -48.151 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -574.910951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217972 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.001 local terms energy: -149.937827 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.253 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -563.080236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371601 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.001 local terms energy: -154.208513 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.179 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -502.238630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.238630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.038272 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.609 local terms energy: -131.853397 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -544.125680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615012 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -152.321 Base-Backbone interact. energy: 0.189 local terms energy: -143.508138 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -610.399679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.399679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746913 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.003 local terms energy: -170.388799 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.218890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366100 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.234091 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.572 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.058422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264090 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.282 local terms energy: -153.242075 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -590.445946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.445946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067852 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.004 local terms energy: -161.578777 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.157 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: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -586.159818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651306 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.000 local terms energy: -151.790439 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.555 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -579.907076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496544 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.048 local terms energy: -162.653374 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -568.535355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785513 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.000 local terms energy: -158.171312 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -52.895 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -563.307492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.661483 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.116 local terms energy: -142.241559 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -50.483 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -551.910570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918306 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.030 local terms energy: -147.328500 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -510.465652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.885938 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -148.737 Base-Backbone interact. energy: 2.130 local terms energy: -124.357636 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -35.641 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -615.510188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.510188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.766502 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.001 local terms energy: -168.920524 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -599.358021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594724 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -160.015754 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.254491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600666 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.215 local terms energy: -148.767048 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.819465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150301 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.110 local terms energy: -161.587359 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.162 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -589.091288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478589 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.004 local terms energy: -165.318741 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -52.177 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -578.620680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972444 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -145.294006 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -561.592697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272731 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.004 local terms energy: -144.609045 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.806 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -546.934293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310942 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.630 local terms energy: -131.208603 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -551.934853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.655545 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.023 local terms energy: -135.861040 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.228 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -495.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007525 (E_RNA) where: Base-Base interactions energy: -360.908 where: short stacking energy: -131.328 Base-Backbone interact. energy: 1.342 local terms energy: -136.441851 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -603.790964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127488 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.076 local terms energy: -162.131105 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -601.410906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507261 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.041 local terms energy: -161.700017 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.502 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: 224 Temperature: 1.000000 Total energy: -597.571163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789514 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.000 local terms energy: -156.363210 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -586.751359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104544 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.003 local terms energy: -158.206072 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -46.920 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -583.979127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830038 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.016 local terms energy: -162.073762 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -575.355358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562005 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -154.209086 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.297 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -571.320339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881957 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.002 local terms energy: -141.316005 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.731 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -555.553595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671001 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.000 local terms energy: -148.426354 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -45.878 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -544.655560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.655560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.141230 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -167.837 Base-Backbone interact. energy: 1.452 local terms energy: -131.504908 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -505.438356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.438356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.304553 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -139.869 Base-Backbone interact. energy: 1.283 local terms energy: -132.804749 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.447615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673341 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.001 local terms energy: -162.763657 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -597.923500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064389 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.005 local terms energy: -159.173270 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -50.524 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.714844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959704 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.130 local terms energy: -158.505679 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -590.661354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902489 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.002 local terms energy: -160.046972 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -581.927031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413316 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.002 local terms energy: -152.541965 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -569.484147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656412 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.007 local terms energy: -143.556933 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -568.320167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.320167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023743 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.280 local terms energy: -154.650969 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -556.152710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713649 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.002 local terms energy: -141.578458 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -51.046 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -553.177131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740746 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.000 local terms energy: -133.986940 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -48.710 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -482.771211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.771211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.781831 (E_RNA) where: Base-Base interactions energy: -380.155 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.397 local terms energy: -106.229614 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -36.029 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -605.840136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.150205 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.157 local terms energy: -170.807843 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.619482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852611 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.002 local terms energy: -166.283262 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.981 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -592.622391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001626 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.290 local terms energy: -154.549445 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -585.082495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448612 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.486 local terms energy: -150.953405 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.486 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -583.691361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044338 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.846726 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.135 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -579.834443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504847 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.004 local terms energy: -149.140290 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -567.234763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250039 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.004 local terms energy: -141.510418 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -46.195 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -552.585458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.585458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034070 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.012 local terms energy: -152.530865 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.352 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -534.664365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.664365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611659 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.005 local terms energy: -140.477863 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -467.200965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.200965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.788133 (E_RNA) where: Base-Base interactions energy: -354.135 where: short stacking energy: -132.676 Base-Backbone interact. energy: -0.792 local terms energy: -113.861160 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -606.564537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976123 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.238 local terms energy: -174.667232 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.305 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.106262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.497547 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.009 local terms energy: -163.995313 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -600.235254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337421 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.000 local terms energy: -166.892882 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.054 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328843 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.002 local terms energy: -157.611307 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -583.441511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800933 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.127 local terms energy: -157.987000 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -578.352238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441335 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.944 local terms energy: -150.498388 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -572.598201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969114 (E_RNA) where: Base-Base interactions energy: -421.976 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.005 local terms energy: -150.988053 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -567.081023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172677 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.001 local terms energy: -142.901002 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.667 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: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -548.726552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.726552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314077 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.293 local terms energy: -144.092341 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -510.533191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362249 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -149.699 Base-Backbone interact. energy: 0.905 local terms energy: -130.230433 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.478 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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -603.298963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536165 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.008 local terms energy: -171.022987 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -598.129746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291472 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.001 local terms energy: -158.063410 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -595.394694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790651 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -164.084356 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.925 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -589.766726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043234 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.000 local terms energy: -152.081952 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.446 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.109224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.109224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249179 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -160.479 Base-Backbone interact. energy: 0.394 local terms energy: -152.194556 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -564.903349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.127973 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.061 local terms energy: -148.324053 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.927 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -565.742636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.547087 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -142.120816 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -558.914909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.914909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222470 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.018 local terms energy: -138.612996 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -502.297366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767313 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.399 local terms energy: -127.752842 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 1.470 (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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -545.625571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953710 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.217 local terms energy: -137.286075 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -606.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890819 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.041 local terms energy: -172.051918 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -48.488 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.656191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950143 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.005 local terms energy: -160.254967 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -590.135618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231535 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.002 local terms energy: -158.602087 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.570 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -585.504801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066672 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.003 local terms energy: -155.145380 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.434093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491946 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.003 local terms energy: -155.841449 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -48.362 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -572.905144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578049 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.001 local terms energy: -148.395746 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -561.107751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555817 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.005 local terms energy: -138.735775 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.305 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: 229 Temperature: 1.250000 Total energy: -563.512238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678960 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.583 local terms energy: -143.343152 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -49.944 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -496.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.994745 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.377 local terms energy: -126.639046 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -37.856 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -549.755536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.755536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131361 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.008 local terms energy: -127.525313 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -47.201 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.406908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.406908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828029 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.125 local terms energy: -167.404710 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.783 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -602.412167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.412167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749679 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.000 local terms energy: -160.768741 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -592.120519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.250697 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -164.919529 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -593.495465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058694 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.490430 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -568.268658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456096 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.007 local terms energy: -148.193586 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -49.249 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -570.264862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728124 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.186 local terms energy: -150.781747 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -569.941961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339398 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.005 local terms energy: -156.486740 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -558.017174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.017174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164882 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.007 local terms energy: -138.424807 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.663 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -555.144580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.364251 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.590 local terms energy: -139.307608 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -46.070 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -493.697193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.697193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.598342 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -140.671 Base-Backbone interact. energy: 1.304 local terms energy: -130.005812 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555978 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.356 local terms energy: -166.121436 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.149044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380612 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.084 local terms energy: -157.621883 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -596.375016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734809 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.043 local terms energy: -155.107684 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -583.549634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933796 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.206 local terms energy: -155.928385 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.096 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -575.024035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649831 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -160.140 Base-Backbone interact. energy: 0.194 local terms energy: -155.494053 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -568.964408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413059 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.004 local terms energy: -153.835433 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -569.516895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654648 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.012 local terms energy: -153.527585 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.922640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471358 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.212 local terms energy: -142.589492 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.218 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -555.996745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773935 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.004 local terms energy: -138.313355 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -48.612 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: 231 Temperature: 1.350000 Total energy: -480.416332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.416332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265325 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -135.702 Base-Backbone interact. energy: 5.954 local terms energy: -120.567761 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.807 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -605.005242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377555 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.001 local terms energy: -165.300720 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.075 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: 232 Temperature: 0.950000 Total energy: -600.447481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611912 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.239 local terms energy: -162.551496 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.134 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -603.010469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191454 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.004 local terms energy: -157.339334 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -576.470016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785941 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.044 local terms energy: -155.383623 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.752 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -575.672645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992501 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.010 local terms energy: -151.925722 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -578.714034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.155502 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.001 local terms energy: -156.063797 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.214 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -563.801329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.094656 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.001 local terms energy: -151.971306 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -550.832775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.832775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090809 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.239 local terms energy: -139.013598 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -558.979463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180796 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.292 local terms energy: -146.603738 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -483.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.622404 (E_RNA) where: Base-Base interactions energy: -350.922 where: short stacking energy: -129.360 Base-Backbone interact. energy: 0.612 local terms energy: -135.312409 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -37.201 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -599.873171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.873171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138736 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.001 local terms energy: -160.156663 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.067 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.104090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448563 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.001 local terms energy: -170.186640 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.605 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -595.930509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.930509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050418 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.607 local terms energy: -169.160221 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -48.771 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -580.647415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.794132 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.030 local terms energy: -150.330785 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -580.104381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474389 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.008 local terms energy: -149.413606 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.676 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: 233 Temperature: 1.150000 Total energy: -579.140143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594162 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.001 local terms energy: -149.010178 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -51.332 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -558.924380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246708 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -145.113022 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -560.141051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316208 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -137.367430 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -49.608 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: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -547.798347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.798347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970065 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.001 local terms energy: -133.503194 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -464.921655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.921655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.358383 (E_RNA) where: Base-Base interactions energy: -358.783 where: short stacking energy: -125.778 Base-Backbone interact. energy: 0.343 local terms energy: -106.918801 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -36.376 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.572879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.572879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.782385 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.041 local terms energy: -162.832903 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.212 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -592.884832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.884832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343915 (E_RNA) where: Base-Base interactions energy: -432.789 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.003 local terms energy: -160.551739 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -608.351780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.351780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658427 (E_RNA) where: Base-Base interactions energy: -445.106 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.002 local terms energy: -163.550560 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.568 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -587.579756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902840 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.177 local terms energy: -160.276252 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.714 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -578.210950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.210950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.634245 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.242 local terms energy: -156.309943 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -584.998288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040877 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.002 local terms energy: -157.365274 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -574.734930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.169759 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.000 local terms energy: -148.506649 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -556.998780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220652 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.130 local terms energy: -140.266305 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -47.548 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -552.482211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690705 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.001 local terms energy: -145.235685 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.005 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -482.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.900060 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -125.590 Base-Backbone interact. energy: -0.061 local terms energy: -122.318240 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -605.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207121 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -178.991 Base-Backbone interact. energy: 1.824 local terms energy: -160.442738 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.905 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: 235 Temperature: 0.950000 Total energy: -601.531070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.531070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940019 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -171.248 Base-Backbone interact. energy: 1.190 local terms energy: -167.473709 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.231 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: 235 Temperature: 1.000000 Total energy: -591.388276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713940 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.004 local terms energy: -158.889713 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -582.217727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.217727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330383 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.002 local terms energy: -165.497175 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.094202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.094202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482149 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.041 local terms energy: -146.371814 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.861 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -583.190996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467036 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.406 local terms energy: -148.795275 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -49.538 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -566.062893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698887 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.294 local terms energy: -150.090263 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -556.865878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.062057 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.000 local terms energy: -136.233013 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -45.892 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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -550.004377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.004377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572993 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.023 local terms energy: -136.993152 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -45.937 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -487.603267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.603267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104679 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.076 local terms energy: -137.299603 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.470990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.470990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697734 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.000 local terms energy: -169.016085 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.531565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.531565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189602 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.297 local terms energy: -173.384080 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.072018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536989 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.001 local terms energy: -161.300315 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -47.710 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -584.644910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075629 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.006 local terms energy: -155.491352 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -584.249580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441374 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.037 local terms energy: -155.586871 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.899 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -579.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218343 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.455 local terms energy: -158.973596 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.033 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -578.433087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793254 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.042 local terms energy: -161.404723 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -563.120669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.120669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545021 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.001 local terms energy: -143.378919 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -546.253544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.253544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387304 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.126 local terms energy: -149.562669 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -494.462121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.824321 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -142.404 Base-Backbone interact. energy: 0.005 local terms energy: -120.638212 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -604.538418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.538418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.715111 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -169.738569 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -605.542449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759974 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -169.952777 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -53.311 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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -605.236968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579145 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.002 local terms energy: -158.258894 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.801381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982103 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.085 local terms energy: -156.928756 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -583.044093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540685 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.008 local terms energy: -162.181330 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -579.778527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.778527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230395 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.000 local terms energy: -159.732537 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.931 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -566.744526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.286934 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.582 local terms energy: -147.531788 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -558.423189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846377 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.363 local terms energy: -142.637861 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -552.330777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878696 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.043 local terms energy: -130.913074 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -503.534524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.534524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982820 (E_RNA) where: Base-Base interactions energy: -364.347 where: short stacking energy: -133.559 Base-Backbone interact. energy: 0.859 local terms energy: -141.494546 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.978467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.117602 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.001 local terms energy: -160.492880 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.467 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -599.113037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755645 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.006 local terms energy: -163.459999 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.355680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511856 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.007 local terms energy: -165.396707 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -584.451097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696572 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -158.986830 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.749 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -575.995843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313987 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.577 local terms energy: -155.880635 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -585.933437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453665 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.019 local terms energy: -151.093126 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -560.079215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373360 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.002 local terms energy: -138.908709 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -563.299083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584848 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.240 local terms energy: -137.463540 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -46.548 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -552.674908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279656 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.186 local terms energy: -152.491564 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.867 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -485.484940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.321169 (E_RNA) where: Base-Base interactions energy: -362.816 where: short stacking energy: -133.159 Base-Backbone interact. energy: 1.599 local terms energy: -125.104170 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.488853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989543 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.002 local terms energy: -164.289263 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.065660 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.041 local terms energy: -168.949030 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -597.321856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533011 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.003 local terms energy: -163.760260 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.287 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: 239 Temperature: 1.050000 Total energy: -578.457270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695111 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.004 local terms energy: -155.855150 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -586.552417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.552417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972478 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.291 local terms energy: -158.233332 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -568.013097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407587 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.304 local terms energy: -155.610192 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -565.847847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267368 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.094 local terms energy: -149.707068 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.641 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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -563.386414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.386414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673755 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.002 local terms energy: -153.507124 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -548.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906844 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.280 local terms energy: -144.165269 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -473.778415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.778415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.891739 (E_RNA) where: Base-Base interactions energy: -363.411 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.762 local terms energy: -112.718913 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.918387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.918387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.215151 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.002 local terms energy: -167.980371 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.176 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -605.041824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431720 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.001 local terms energy: -160.104317 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -588.396641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.396641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715042 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.001 local terms energy: -150.949914 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.524 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -591.646470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708313 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.001 local terms energy: -147.047844 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -569.363808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064375 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.039 local terms energy: -151.954058 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -46.778 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -573.888293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130970 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.001 local terms energy: -150.924694 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.146 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -567.866884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094792 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -161.068 Base-Backbone interact. energy: 0.082 local terms energy: -152.687241 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.637 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -561.915830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.915830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048349 (E_RNA) where: Base-Base interactions energy: -418.827 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.002 local terms energy: -143.218991 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -47.160 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -543.989079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.989079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.348131 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.002 local terms energy: -134.521856 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -495.829868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.829868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.875418 (E_RNA) where: Base-Base interactions energy: -361.249 where: short stacking energy: -126.930 Base-Backbone interact. energy: -1.264 local terms energy: -134.362132 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -38.608 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.161682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258436 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.003 local terms energy: -155.542085 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -48.495 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: 241 Temperature: 0.950000 Total energy: -604.385056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.385056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737791 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -166.951407 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.345 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.693032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821282 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.001 local terms energy: -156.773735 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -587.099048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598163 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.287 local terms energy: -156.995480 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -568.338327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.338327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546076 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.046 local terms energy: -140.696832 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -570.913091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210366 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.066 local terms energy: -153.855572 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -572.650816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771163 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.007 local terms energy: -150.966145 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -547.774052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271729 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.246 local terms energy: -134.934847 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -541.841108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842994 (E_RNA) where: Base-Base interactions energy: -404.278 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.004 local terms energy: -138.560823 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -482.945342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.945342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.307982 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.268 local terms energy: -119.312910 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.864186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283460 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.002 local terms energy: -170.840793 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.096 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.814625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.098801 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.000 local terms energy: -169.152775 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.853 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.555284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.760754 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.124 local terms energy: -154.016683 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.189 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -596.285397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.285397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330321 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.003 local terms energy: -155.892025 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.765549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959816 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.001 local terms energy: -158.162844 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.653 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -583.575970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936112 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.002 local terms energy: -152.774264 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.315 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -562.010768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425422 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.008 local terms energy: -130.793820 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -570.294461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581165 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.245 local terms energy: -143.914594 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -541.632802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963266 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -143.134 Base-Backbone interact. energy: -0.295 local terms energy: -145.843375 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -47.684 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -502.251880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.251880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.913762 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.100 local terms energy: -128.803402 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -606.586130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203963 (E_RNA) where: Base-Base interactions energy: -444.655 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.587 local terms energy: -161.962127 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.922713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333310 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.003 local terms energy: -154.178339 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -585.762903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291119 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.413 local terms energy: -161.044591 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -582.175101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252173 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.280 local terms energy: -155.194387 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.619 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -583.171678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305116 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.280 local terms energy: -151.878887 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.521672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609324 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.001 local terms energy: -147.394199 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -558.915330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329031 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.281 local terms energy: -145.492156 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.113 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -574.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557128 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.095 local terms energy: -151.288075 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -50.156 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -541.431489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.431489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082715 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.294 local terms energy: -139.116447 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -47.658 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -486.975647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.975647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.627265 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -136.617 Base-Backbone interact. energy: 5.467 local terms energy: -114.510272 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.296258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.296258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371986 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -170.297 Base-Backbone interact. energy: 0.217 local terms energy: -161.918173 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.562 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.330436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437574 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.000 local terms energy: -157.236836 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -592.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493307 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.005 local terms energy: -157.543277 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.902 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -577.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364928 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.001 local terms energy: -151.515368 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -572.835062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189462 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.003 local terms energy: -155.667665 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -575.067078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242539 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.001 local terms energy: -153.831148 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -559.351071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384593 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.002 local terms energy: -142.563648 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -550.215956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683377 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.001 local terms energy: -143.256661 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -48.207 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -547.521630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.521630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879605 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.001 local terms energy: -137.578736 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -44.987 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -474.516482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.330424 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.037 local terms energy: -109.009806 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -34.079 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.713736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.713736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852397 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -163.265514 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.989 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: 245 Temperature: 0.950000 Total energy: -609.912658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.912658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155427 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.003 local terms energy: -170.076788 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.923785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.046468 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.042 local terms energy: -154.568544 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -589.638671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733819 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.575 local terms energy: -164.395592 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.938 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -586.814168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063111 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.000 local terms energy: -156.956631 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.778 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -582.884604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334402 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.000 local terms energy: -162.601676 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -563.938599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395029 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.010 local terms energy: -144.799707 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.090 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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -555.734950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.473695 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.043 local terms energy: -150.808905 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -47.278 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -549.447196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.690072 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.591 local terms energy: -135.630298 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -47.177 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -496.229984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.229984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.471542 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.186 local terms energy: -124.366661 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.706168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944060 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -176.740 Base-Backbone interact. energy: -0.001 local terms energy: -154.770175 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.246 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.465942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.592075 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.042 local terms energy: -166.225828 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.526789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641773 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.000 local terms energy: -159.886224 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.430 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: 246 Temperature: 1.050000 Total energy: -587.572611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272035 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.002 local terms energy: -148.694397 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -592.163896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381644 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -158.724572 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.567086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679163 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.000 local terms energy: -160.614650 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -47.217 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -569.473245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557283 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.003 local terms energy: -154.184227 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.381 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -550.716471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977569 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.580 local terms energy: -141.854385 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -45.365 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -513.241642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.241642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.526695 (E_RNA) where: Base-Base interactions energy: -393.508 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.198 local terms energy: -119.820521 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -35.478 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -559.430293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981534 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.294 local terms energy: -146.611433 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -613.153124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.153124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.237703 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.005 local terms energy: -171.221110 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.624 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: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -604.518125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858471 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.000 local terms energy: -173.126502 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982650 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.001 local terms energy: -161.681286 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -587.331268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610571 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.160 local terms energy: -154.595404 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -589.320316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450416 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.045322 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.830 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: 247 Temperature: 1.150000 Total energy: -566.591061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726994 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.042 local terms energy: -151.190884 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -583.565559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865190 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.653088 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -543.552424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.552424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711582 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.015 local terms energy: -134.706314 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -46.566 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -518.698376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176458 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -145.161 Base-Backbone interact. energy: 3.898 local terms energy: -137.701819 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -37.620 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -540.699886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192487 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.006 local terms energy: -133.312630 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -606.606466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.606466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.814172 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.004 local terms energy: -172.313053 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.808 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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -597.198915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329844 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.014 local terms energy: -162.117947 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770353 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.026 local terms energy: -162.219733 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -583.699722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005883 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.032 local terms energy: -156.962574 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -583.065058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685056 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.003 local terms energy: -149.588621 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -575.468042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.468042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711827 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.157 local terms energy: -149.590896 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.442 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -560.875266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437721 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.012 local terms energy: -146.249013 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -563.107165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.107165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786282 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.002 local terms energy: -151.662946 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -549.467939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836364 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.001 local terms energy: -143.193618 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -494.830405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.830405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.058596 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.422 local terms energy: -131.275223 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -610.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045987 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.006 local terms energy: -168.780873 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.000 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: 249 Temperature: 0.950000 Total energy: -599.318096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657071 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.889 local terms energy: -162.703966 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.446344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605525 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.575 local terms energy: -163.058887 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.593 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -599.549375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723949 (E_RNA) where: Base-Base interactions energy: -448.517 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.239 local terms energy: -150.967654 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -576.233934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744106 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.005 local terms energy: -154.889529 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.349 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: 249 Temperature: 1.150000 Total energy: -565.447936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775488 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.003 local terms energy: -147.650500 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -48.012 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: 249 Temperature: 1.200000 Total energy: -565.154110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472710 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.160 local terms energy: -154.345543 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -563.927815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.173194 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.439 local terms energy: -138.740255 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.491 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -557.506139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050935 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.005 local terms energy: -144.898577 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.520 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -480.892271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.947722 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.742 local terms energy: -130.126974 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. 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: -618.893282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.893282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.971996 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.005 local terms energy: -168.593651 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -607.244257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.244257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756347 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.170 local terms energy: -165.070081 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -591.398849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.533504 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.575 local terms energy: -155.836442 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.340 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -588.369417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675857 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.626 local terms energy: -153.453160 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -567.687452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442506 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.672 local terms energy: -156.774934 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -574.497813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923389 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.001 local terms energy: -151.079542 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -572.068161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326695 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.003 local terms energy: -154.965816 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -568.817434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378399 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.000 local terms energy: -156.977081 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.283 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -487.683942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017504 (E_RNA) where: Base-Base interactions energy: -367.910 where: short stacking energy: -137.681 Base-Backbone interact. energy: 0.209 local terms energy: -124.316812 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -534.690779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420338 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.219 local terms energy: -136.579998 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -597.974304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205237 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.003 local terms energy: -166.971818 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.444643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773635 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.003 local terms energy: -163.339941 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.464 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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -600.524407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.524407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653891 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.001 local terms energy: -158.740583 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.655 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: 251 Temperature: 1.050000 Total energy: -580.167708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277677 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.008 local terms energy: -153.864756 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.493 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -580.556351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979956 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.003 local terms energy: -155.668115 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -576.809567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224405 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.000 local terms energy: -151.978309 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.630 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -575.521082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072917 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.000 local terms energy: -151.436287 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -562.603100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.267742 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.002 local terms energy: -140.374957 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -493.042760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689566 (E_RNA) where: Base-Base interactions energy: -356.667 where: short stacking energy: -134.043 Base-Backbone interact. energy: 0.646 local terms energy: -141.668714 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -535.710295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.710295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.389028 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.001 local terms energy: -126.717336 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -614.377963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.377963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.645136 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.000 local terms energy: -169.347208 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.739532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.739532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876761 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.974088 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.528 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.417068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906331 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.000 local terms energy: -160.293057 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -571.648250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.648250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335729 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.129 local terms energy: -148.165367 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -48.534 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -587.279363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495429 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.001 local terms energy: -156.321288 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -570.560975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849974 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.004 local terms energy: -142.243696 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.026 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: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -577.366888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937941 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.001 local terms energy: -150.535884 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.506 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -562.711519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356814 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.042 local terms energy: -141.958184 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.642 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: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -554.233427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.233427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.308070 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.003 local terms energy: -141.199938 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -48.887 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -487.221082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.221082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.182316 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -139.264 Base-Backbone interact. energy: 5.022 local terms energy: -124.260372 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.858182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937122 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.002 local terms energy: -156.637055 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.258296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416005 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.574 local terms energy: -169.109050 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.055624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247067 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.046 local terms energy: -159.020096 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.122 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: 253 Temperature: 1.050000 Total energy: -584.157225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473292 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.404 local terms energy: -141.393008 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.582 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -580.843540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914618 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.003 local terms energy: -147.200549 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.681 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -582.339864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908459 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.002 local terms energy: -148.198799 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -565.211976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728845 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.216 local terms energy: -148.750001 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -47.949 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -556.485857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850382 (E_RNA) where: Base-Base interactions energy: -408.462 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.001 local terms energy: -148.387084 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -549.135443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.135443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454565 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.001 local terms energy: -143.179159 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -45.956 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -489.873255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.873255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.353143 (E_RNA) where: Base-Base interactions energy: -362.310 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.287 local terms energy: -129.400203 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.535782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961215 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.002 local terms energy: -167.721073 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.428 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -598.501003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.501003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681396 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.000 local terms energy: -152.473288 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -51.581 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -596.636139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.636139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797087 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.003 local terms energy: -154.115723 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -47.210 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.100805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264941 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.041 local terms energy: -156.215227 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -575.665663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897625 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.124 local terms energy: -151.537583 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -578.492644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584173 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.157 local terms energy: -154.440433 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -576.400605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125393 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.001 local terms energy: -147.443979 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -560.922828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260850 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.007 local terms energy: -143.281281 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -544.139776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.139776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.888877 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.329 local terms energy: -135.485022 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.434 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -491.197285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.197285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.022886 (E_RNA) where: Base-Base interactions energy: -364.445 where: short stacking energy: -144.660 Base-Backbone interact. energy: 1.266 local terms energy: -129.843668 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -39.726 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.121864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.121864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440170 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.002 local terms energy: -170.778436 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.154054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254197 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.001 local terms energy: -162.809168 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -585.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819777 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -150.438214 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.101 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -600.302195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664630 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.122 local terms energy: -167.412824 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.415719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.644900 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -146.640131 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.618 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -585.803624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043217 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.000 local terms energy: -151.243764 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -569.821001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087899 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -166.920 Base-Backbone interact. energy: 1.028 local terms energy: -154.759717 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -50.009 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: 255 Temperature: 1.250000 Total energy: -556.522761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667325 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.013 local terms energy: -143.068828 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -549.681494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151580 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.003 local terms energy: -135.399259 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -47.989 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -495.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915367 (E_RNA) where: Base-Base interactions energy: -360.771 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.690 local terms energy: -136.531881 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.507947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880880 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.003 local terms energy: -166.680122 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.846 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.949607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219560 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.004 local terms energy: -163.081292 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -597.056780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454301 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -159.905915 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -593.338657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725763 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.000 local terms energy: -161.107873 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -587.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928420 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.124 local terms energy: -152.501959 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.478 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -570.502692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738398 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.002 local terms energy: -141.710338 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.796 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -573.699482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271434 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.681 local terms energy: -153.441762 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.299 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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -551.542274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228434 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.003 local terms energy: -135.739407 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.361 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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -551.035627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361622 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.002 local terms energy: -144.919162 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -476.438728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273250 (E_RNA) where: Base-Base interactions energy: -353.600 where: short stacking energy: -128.877 Base-Backbone interact. energy: -0.148 local terms energy: -125.525017 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -614.481299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.481299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.540575 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -176.407 Base-Backbone interact. energy: -0.123 local terms energy: -163.412896 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.980336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435862 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.001 local terms energy: -167.931157 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -595.469871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728065 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.291 local terms energy: -163.793307 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -579.199899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374782 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -148.956544 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -575.008906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208860 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.002 local terms energy: -151.843974 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.766 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -574.850295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545003 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.010 local terms energy: -150.396055 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -567.627199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861327 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.001 local terms energy: -151.460682 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -547.349094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.803218 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.006 local terms energy: -126.357080 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -46.608 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -543.393290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635160 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.217 local terms energy: -141.148277 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -46.471 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -472.871861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171764 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -132.924 Base-Backbone interact. energy: 0.896 local terms energy: -119.768946 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -32.854 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.564209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.564209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.743121 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.003 local terms energy: -171.896463 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -611.332245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.332245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738705 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.001 local terms energy: -164.927472 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.734 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -598.366300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.366300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.667284 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.001 local terms energy: -165.894360 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.839587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263741 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.041 local terms energy: -160.248478 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.615 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -572.979994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205007 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.440 local terms energy: -151.121043 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -575.717660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978397 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.128 local terms energy: -149.544384 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -564.286213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378741 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.002 local terms energy: -140.794056 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.268 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -561.600499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.600499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794595 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.002 local terms energy: -144.403770 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.755 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -554.144750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677980 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -158.347 Base-Backbone interact. energy: 1.074 local terms energy: -139.396561 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -479.143143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.143143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.683391 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.011 local terms energy: -111.217378 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -617.076534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.076534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265478 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.001 local terms energy: -166.222054 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -604.244574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772746 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.000 local terms energy: -166.251880 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.420533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495798 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.038 local terms energy: -159.193574 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.392 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.713998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271120 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.004 local terms energy: -155.283560 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -586.903577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051949 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.002 local terms energy: -153.400351 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -47.968 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -579.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.499848 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.009 local terms energy: -160.692787 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -565.334868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.509826 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.001 local terms energy: -144.536625 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -49.128 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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -557.612458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492361 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.020 local terms energy: -139.466391 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -545.081341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693362 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.212 local terms energy: -132.488980 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -479.691249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.691249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.548801 (E_RNA) where: Base-Base interactions energy: -357.290 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.814 local terms energy: -124.444759 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -602.806458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125839 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.001 local terms energy: -156.831490 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -601.213279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725359 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.000 local terms energy: -162.067894 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -599.266767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654393 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.000 local terms energy: -172.216726 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.608 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -591.962191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234429 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.050 local terms energy: -167.270379 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.675540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953522 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.239 local terms energy: -150.227374 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.222 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -572.441368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610515 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.001 local terms energy: -147.958517 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.456 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -549.844118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.844118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980389 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.298 local terms energy: -141.788868 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.696 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -553.006911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.444125 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.293 local terms energy: -144.056890 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.017 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -554.473811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197561 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.002 local terms energy: -140.509748 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -498.094202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.094202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.664406 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -144.459 Base-Backbone interact. energy: 1.955 local terms energy: -132.638431 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.173265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.383277 (E_RNA) where: Base-Base interactions energy: -452.589 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.167 local terms energy: -152.627009 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -52.279 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -600.807224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981229 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.043 local terms energy: -167.342675 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -606.749695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901486 (E_RNA) where: Base-Base interactions energy: -447.243 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.003 local terms energy: -159.655161 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.554 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.233938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609780 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.003 local terms energy: -159.811310 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.034129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267128 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.009 local terms energy: -150.559359 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -561.273486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.273486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868021 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.002 local terms energy: -145.876050 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.748 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -573.147147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.241157 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.001 local terms energy: -143.554963 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.199 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -555.174528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806216 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.211 local terms energy: -157.630598 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -46.800 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -543.778104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.070162 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.222 local terms energy: -146.062125 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.118 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -491.140242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.140242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.944506 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.832 local terms energy: -141.075897 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 4.804 (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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -607.995319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220728 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.167 local terms energy: -161.386488 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -597.383511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551587 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -166.461 Base-Backbone interact. energy: 0.874 local terms energy: -164.658007 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -599.067500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182101 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.002 local terms energy: -159.959754 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -49.382 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.220070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453566 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.035 local terms energy: -162.564390 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -572.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.097652 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.002 local terms energy: -143.435188 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.910 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -569.730094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.730094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938887 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.002 local terms energy: -154.438008 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -555.024142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.181302 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -142.899337 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.797 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -562.156095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.156095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676517 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.001 local terms energy: -141.265965 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.111 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -553.572256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960099 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.010 local terms energy: -142.987196 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -474.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.437370 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.970 local terms energy: -127.650967 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.539512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.539512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727072 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.239 local terms energy: -162.931487 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.580668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.580668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862805 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.594 local terms energy: -167.521110 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -589.489341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623718 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.037 local terms energy: -160.517816 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -578.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.215247 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.082 local terms energy: -155.859022 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -49.396 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -587.389249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709873 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.003 local terms energy: -156.852427 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.002934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.002934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333713 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.002 local terms energy: -142.315401 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -47.638 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: 263 Temperature: 1.200000 Total energy: -564.507564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793885 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.003 local terms energy: -142.506525 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -49.215 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -570.596162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906088 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.004 local terms energy: -149.480019 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.021 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -554.220032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457812 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.043 local terms energy: -140.626043 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.094 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -510.369744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.686789 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.794 local terms energy: -130.947553 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.768 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -605.628957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766534 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.002 local terms energy: -163.389337 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -605.562639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598604 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.003 local terms energy: -163.557089 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.573 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -591.779575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357121 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.003 local terms energy: -157.852667 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -52.212 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -586.148530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.148530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585934 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -163.757 Base-Backbone interact. energy: 0.144 local terms energy: -154.098273 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -572.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254902 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.293 local terms energy: -148.422314 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -566.830324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298018 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.271 local terms energy: -149.256747 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -572.266790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592866 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.001 local terms energy: -146.529009 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -554.184920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.404348 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.002 local terms energy: -144.918779 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -47.596 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -549.847933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330531 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.166 local terms energy: -138.229510 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -493.988886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.988886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.250081 (E_RNA) where: Base-Base interactions energy: -370.641 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.718 local terms energy: -123.891395 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 1.261 (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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.160064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.330128 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.000 local terms energy: -157.420140 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -603.498062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772334 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.001 local terms energy: -162.965100 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -597.134570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408737 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.919230 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.265 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.955596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418913 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.998827 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -51.947 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -576.934178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272319 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.576 local terms energy: -154.423616 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -574.211294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354395 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.001 local terms energy: -142.407022 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -49.766 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -565.400173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831336 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.001 local terms energy: -137.245427 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -553.650844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572465 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.367 local terms energy: -147.559645 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -549.657817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.657817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879114 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.001 local terms energy: -146.044332 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -490.666762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.666762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571785 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -132.875 Base-Backbone interact. energy: 0.711 local terms energy: -130.688482 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.802315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.802315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.976116 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.001 local terms energy: -169.803341 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.618 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: 266 Temperature: 0.950000 Total energy: -605.351359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804199 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.006 local terms energy: -167.293148 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -598.837319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954110 (E_RNA) where: Base-Base interactions energy: -448.636 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.001 local terms energy: -150.317658 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -49.389 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -580.393478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.393478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631478 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.001 local terms energy: -160.955030 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -588.732006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764511 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.030 local terms energy: -159.039990 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -577.214350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479933 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.002 local terms energy: -146.695465 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -51.156 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -558.916844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178778 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -132.687866 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -50.693 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -568.668623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772121 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.211 local terms energy: -149.525629 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -556.086212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.485861 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.002 local terms energy: -143.217570 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.539 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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -463.309192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.309192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.765714 (E_RNA) where: Base-Base interactions energy: -346.723 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.738 local terms energy: -119.304686 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -602.126216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.551701 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.002 local terms energy: -168.718429 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.244 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -596.401233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.401233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508858 (E_RNA) where: Base-Base interactions energy: -445.109 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.083 local terms energy: -151.316887 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.629 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -589.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233023 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -160.814924 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -591.606725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084095 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.002 local terms energy: -160.021504 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -566.944650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139813 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.486 local terms energy: -147.823569 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -571.497572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834418 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.290 local terms energy: -146.458767 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.617 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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -558.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721444 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.012 local terms energy: -142.111650 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -47.813 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -555.245614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826627 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.123 local terms energy: -140.576330 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -47.313 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -553.689663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.202009 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.002 local terms energy: -129.679002 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -503.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.609024 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.373 local terms energy: -132.044721 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.923399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053209 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.214 local terms energy: -162.524747 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -597.019049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.162636 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.001 local terms energy: -166.934662 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -49.935 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: 268 Temperature: 1.000000 Total energy: -600.246780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653734 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.001 local terms energy: -170.934133 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -48.322 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -580.423661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.423661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748928 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.002 local terms energy: -149.498711 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -586.002802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272107 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.000 local terms energy: -156.667060 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -560.732375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.056181 (E_RNA) where: Base-Base interactions energy: -408.810 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.006 local terms energy: -152.240235 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.066 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -569.922382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462385 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.004 local terms energy: -151.031248 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.845151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153233 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -158.033 Base-Backbone interact. energy: 0.190 local terms energy: -138.432727 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -539.563118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748353 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.002 local terms energy: -142.699510 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -472.682566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.408612 (E_RNA) where: Base-Base interactions energy: -351.888 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.059 local terms energy: -123.461761 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -607.124204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259601 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.005 local terms energy: -166.118582 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -598.211570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.964572 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.008 local terms energy: -161.879710 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -595.813047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883624 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.001 local terms energy: -158.790874 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.134124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212660 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.006 local terms energy: -161.394390 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -576.317399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.442567 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.003 local terms energy: -147.623530 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -581.485120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.485120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581689 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.001 local terms energy: -156.399384 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -577.617535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871919 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.088 local terms energy: -164.543390 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -556.399201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974710 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.240 local terms energy: -146.199499 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -548.344055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.344055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.969063 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.576 local terms energy: -139.203734 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -475.320835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.320835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.301629 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.020 local terms energy: -130.000869 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.807 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -600.969582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.969582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553703 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.445 local terms energy: -159.601369 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -51.661 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: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -600.950819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472025 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.003 local terms energy: -163.904746 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.241 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925901 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.042 local terms energy: -150.788692 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -583.733644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056208 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.002 local terms energy: -153.320029 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.759 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -585.320634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813660 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.001 local terms energy: -156.602146 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -570.178989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809673 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -153.344088 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -566.597076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.597076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.110365 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.000 local terms energy: -153.857178 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -558.730492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.896293 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.010 local terms energy: -131.614997 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -556.155344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.417461 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.001 local terms energy: -146.421547 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -480.924771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.795823 (E_RNA) where: Base-Base interactions energy: -352.288 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.326 local terms energy: -130.181457 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -602.490074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663531 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.000 local terms energy: -163.313458 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -605.066883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.066883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208960 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.241 local terms energy: -161.084744 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.935 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: 271 Temperature: 1.000000 Total energy: -587.267898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431100 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.124 local terms energy: -154.602585 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.972 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.299947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744839 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -159.540006 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -578.990145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.990145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288606 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.003 local terms energy: -150.280362 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -564.980402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.567284 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.001 local terms energy: -150.350815 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.464 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -575.305002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748858 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.638 local terms energy: -147.770030 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.609 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: 271 Temperature: 1.250000 Total energy: -562.888078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229033 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.000 local terms energy: -158.258066 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -47.779 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -557.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124988 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.001 local terms energy: -145.122219 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -49.684 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: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -482.229265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.082511 (E_RNA) where: Base-Base interactions energy: -357.391 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.411 local terms energy: -124.279814 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -605.475619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.475619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646575 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.001 local terms energy: -165.211256 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -604.665499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.665499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773958 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.753 local terms energy: -162.515626 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -600.302743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589711 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.000 local terms energy: -162.369454 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -52.629 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -587.497472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762157 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.001 local terms energy: -149.258269 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -578.194202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.194202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524147 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.000 local terms energy: -146.047012 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.739 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -571.940486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454541 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.176 local terms energy: -149.526941 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.382 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -569.226921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697095 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.006 local terms energy: -149.779227 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.776 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: 272 Temperature: 1.250000 Total energy: -548.184796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.184796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.385485 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.281 local terms energy: -145.837499 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -560.119144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358166 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.002 local terms energy: -141.932610 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -473.300308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.300308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.229289 (E_RNA) where: Base-Base interactions energy: -352.455 where: short stacking energy: -122.489 Base-Backbone interact. energy: 2.672 local terms energy: -127.446187 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -610.633171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.633171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.948982 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.001 local terms energy: -163.192022 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.798311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176204 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.000 local terms energy: -163.040608 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -594.504532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760678 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.043 local terms energy: -161.714955 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -580.571614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090325 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.002 local terms energy: -152.409707 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -575.321117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703992 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.212 local terms energy: -150.313644 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -567.607427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998814 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.001 local terms energy: -149.971129 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.828 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: 273 Temperature: 1.200000 Total energy: -568.676290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.676290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105948 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.010 local terms energy: -149.917081 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -555.029501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442490 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.009 local terms energy: -142.196008 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -547.146047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901121 (E_RNA) where: Base-Base interactions energy: -407.269 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.044 local terms energy: -140.587937 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -476.702256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.702256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308401 (E_RNA) where: Base-Base interactions energy: -359.729 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.741 local terms energy: -118.838226 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -615.357527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.357527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.512120 (E_RNA) where: Base-Base interactions energy: -447.473 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.000 local terms energy: -168.038552 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.712 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: 274 Temperature: 0.950000 Total energy: -602.885205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984606 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.001 local terms energy: -164.348831 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.321 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -593.435848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612809 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.002 local terms energy: -165.610795 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -586.826665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.826665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.032223 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.301 local terms energy: -161.775622 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.288 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.864106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184715 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.018 local terms energy: -155.197632 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.980321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285725 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.001 local terms energy: -160.415806 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.242 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -564.829262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370937 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.002 local terms energy: -160.811169 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -557.652248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.652248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997946 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.002 local terms energy: -139.856379 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.946 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -553.358820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963512 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.004 local terms energy: -134.664238 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.598 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -464.045151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.045151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114011 (E_RNA) where: Base-Base interactions energy: -356.143 where: short stacking energy: -129.088 Base-Backbone interact. energy: 3.087 local terms energy: -113.057617 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 2.069 (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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.514120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.514120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.639499 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.041 local terms energy: -169.173153 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.125 (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: 275 Temperature: 0.950000 Total energy: -605.505007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.505007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953448 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.165 local terms energy: -161.872337 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -598.245711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869540 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.002 local terms energy: -165.738539 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -580.700385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734096 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.006 local terms energy: -153.979905 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -576.155571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397979 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.041 local terms energy: -147.594812 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -48.922 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -570.075495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392344 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.004 local terms energy: -141.507244 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -567.294793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430637 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.002 local terms energy: -150.705969 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.963 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -557.851357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552702 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.002 local terms energy: -147.568886 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -539.124071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.124071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445015 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.002 local terms energy: -131.318195 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -45.808 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -476.531382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.531382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.219254 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -130.757 Base-Backbone interact. energy: 1.016 local terms energy: -129.950130 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -611.306557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.306557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569900 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.001 local terms energy: -169.028693 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -593.153116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188352 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.010 local terms energy: -156.964992 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -595.049187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193929 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.283 local terms energy: -161.261028 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777440 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.217 local terms energy: -162.806922 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -571.941725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324939 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.005 local terms energy: -152.377545 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -566.699317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874925 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.128 local terms energy: -149.476215 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -47.493 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -559.111362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351301 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.002 local terms energy: -142.285046 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -570.929693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136599 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.418 local terms energy: -148.336164 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -555.919819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.919819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244866 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.005 local terms energy: -141.785066 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -48.500 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -467.994009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.994009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.326802 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -134.502 Base-Backbone interact. energy: 0.292 local terms energy: -111.067612 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -36.531 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.947479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.947479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.128612 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.000 local terms energy: -161.415261 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.467 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -595.239779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297933 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.428 local terms energy: -155.488923 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -596.666465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867955 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -165.592651 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -52.477 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -586.367585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516742 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.009 local terms energy: -161.447337 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -50.848 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -580.951530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.951530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311368 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.169 local terms energy: -153.751897 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -564.095000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.314951 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.001 local terms energy: -136.856323 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -562.437840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.437840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775588 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.158 local terms energy: -144.803785 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -46.749 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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -557.176591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318110 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.001 local terms energy: -152.818855 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 1.142 (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: 277 Temperature: 1.300000 Total energy: -554.561487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.561487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331114 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.001 local terms energy: -139.916504 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -481.335383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.335383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.887555 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -131.304 Base-Backbone interact. energy: -0.431 local terms energy: -121.433997 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -41.723 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -609.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911344 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.283 local terms energy: -169.805729 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -598.177823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.177823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.312280 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.000 local terms energy: -161.260692 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -47.576 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: 278 Temperature: 1.000000 Total energy: -595.892854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153907 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.329051 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -594.179369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276085 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.004 local terms energy: -162.719225 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.312 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -585.950032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.950032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361344 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.002 local terms energy: -150.392366 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -50.185 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -582.039853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332867 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.080 local terms energy: -155.625963 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.587074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.587074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966337 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.004 local terms energy: -146.620322 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -557.298519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546539 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.086 local terms energy: -143.498288 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -559.524598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836357 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.002 local terms energy: -147.978898 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.984 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -498.866141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.866141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.935863 (E_RNA) where: Base-Base interactions energy: -373.924 where: short stacking energy: -132.034 Base-Backbone interact. energy: -0.483 local terms energy: -125.911619 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -614.453596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636910 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.000 local terms energy: -169.663700 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -603.715295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.996179 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.042 local terms energy: -162.079379 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.237 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.891159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.208428 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.001 local terms energy: -163.957719 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -585.605751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703304 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.289 local terms energy: -144.706500 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.641098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845279 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.696 local terms energy: -143.929771 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.806443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.432245 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.081 local terms energy: -148.293246 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -570.039129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217579 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.042 local terms energy: -146.652666 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.206 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: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -564.166562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565924 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.000 local terms energy: -154.139938 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -564.415100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.415100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524843 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.012 local terms energy: -146.406819 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -48.385 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: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -530.563495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.563495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218152 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -145.160 Base-Backbone interact. energy: 1.969 local terms energy: -141.457284 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.453731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763242 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.239 local terms energy: -163.091591 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -608.877066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496482 (E_RNA) where: Base-Base interactions energy: -450.100 where: short stacking energy: -179.628 Base-Backbone interact. energy: -0.157 local terms energy: -159.239645 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.449 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -600.382640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601734 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.319 local terms energy: -163.089439 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -574.581492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.581492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116693 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.001 local terms energy: -154.689580 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -590.415350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817433 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -175.232 Base-Backbone interact. energy: -0.002 local terms energy: -156.661284 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -569.952623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246511 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.038 local terms energy: -146.120122 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.044161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.044161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548306 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.005 local terms energy: -141.963923 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -49.875 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -551.254527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869528 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.010 local terms energy: -141.898604 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -552.927247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.927247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.440215 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.003 local terms energy: -143.930102 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -47.173 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -474.293369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.293369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.812461 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -138.774 Base-Backbone interact. energy: 0.002 local terms energy: -113.753739 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -595.871941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.434195 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.002 local terms energy: -163.997635 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -597.389382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521146 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.002 local terms energy: -151.382442 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.793 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -597.687856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.687856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783564 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.002 local terms energy: -162.640296 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -594.231067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450624 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.575 local terms energy: -161.719386 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -574.848537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514773 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.018 local terms energy: -155.647683 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -571.423665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528974 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.002 local terms energy: -147.399463 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.698 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -563.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.233030 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.005 local terms energy: -151.822885 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -548.497209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830741 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -155.449 Base-Backbone interact. energy: 0.278 local terms energy: -143.797561 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -553.036371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482296 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.023 local terms energy: -139.352516 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -47.530 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -497.399494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.399494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.575523 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -137.748 Base-Backbone interact. energy: 5.209 local terms energy: -122.614740 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -607.125218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217573 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.004 local terms energy: -167.497630 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -600.425312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.425312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814445 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.000 local terms energy: -162.424127 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -597.844078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026386 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.002 local terms energy: -160.521279 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.842512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924199 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.002 local terms energy: -154.457664 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -568.097493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326961 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.000 local terms energy: -143.501148 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -47.265 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -566.496589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810405 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.001 local terms energy: -147.783243 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -574.681098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158380 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -139.542071 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.475 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -555.541459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.541459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681846 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.017 local terms energy: -140.459057 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -561.394823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852947 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.004 local terms energy: -129.822641 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -491.485335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.485335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.003849 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -127.808 Base-Backbone interact. energy: 4.133 local terms energy: -126.799596 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -612.533490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.533490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988822 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.000 local terms energy: -167.435503 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -602.131733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464645 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.041 local terms energy: -162.905219 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -593.809297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.809297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180352 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.123 local terms energy: -158.568904 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -583.894709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195559 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.184 local terms energy: -160.066625 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.469842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669870 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.001 local terms energy: -144.813754 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -46.443 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -579.176624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419863 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.003 local terms energy: -158.413488 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.424 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: 283 Temperature: 1.200000 Total energy: -552.763787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.763787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291904 (E_RNA) where: Base-Base interactions energy: -408.422 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.054 local terms energy: -144.815461 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -565.030674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557203 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -157.214214 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -551.865279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.883400 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.009 local terms energy: -147.251994 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -492.920774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.920774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080500 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.964 local terms energy: -125.412703 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -37.270 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -609.143069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.843481 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.158 local terms energy: -170.327666 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -598.334853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662105 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.001 local terms energy: -161.739831 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -599.783396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.783396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141004 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.001 local terms energy: -165.498184 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.376 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: 284 Temperature: 1.050000 Total energy: -574.912566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461359 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.414 local terms energy: -153.335483 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -584.617578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836418 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.001 local terms energy: -156.643711 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.191 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -563.273737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938974 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.059 local terms energy: -146.652465 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.124 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -573.128875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609377 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.156 local terms energy: -159.944097 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -540.523219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.523219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.876354 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.003 local terms energy: -132.400408 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -48.751 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -542.442062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.442062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.837074 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.001 local terms energy: -131.795915 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -472.059312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.059312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.513351 (E_RNA) where: Base-Base interactions energy: -340.720 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.557 local terms energy: -132.236301 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -598.514481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571794 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.001 local terms energy: -158.716497 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.527 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.833420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.155871 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.244 local terms energy: -164.866170 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.962 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -615.744654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.744654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.865873 (E_RNA) where: Base-Base interactions energy: -449.880 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.985625 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -51.069 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -593.774023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003144 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.279 local terms energy: -156.167706 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -576.447475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691080 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.003 local terms energy: -155.795226 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -580.680606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996317 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.001 local terms energy: -158.499147 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -46.271 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: 285 Temperature: 1.200000 Total energy: -562.491724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762296 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.118 local terms energy: -139.050839 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -51.031 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -543.440717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296326 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.018 local terms energy: -140.477550 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -541.671894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096908 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.005 local terms energy: -131.962360 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -512.546203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.546203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.920037 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.788 local terms energy: -133.508144 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -38.658 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -617.755182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.880113 (E_RNA) where: Base-Base interactions energy: -444.277 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.124 local terms energy: -173.479420 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.593 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -595.397332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.397332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753907 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.299 local terms energy: -162.017340 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.761 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -604.380867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651621 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.244 local terms energy: -164.390374 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -574.103327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371369 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.001 local terms energy: -161.362243 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.086 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -578.987926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637688 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.002 local terms energy: -153.306079 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -49.257 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -561.548672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.548672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719077 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.157 local terms energy: -145.402031 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -560.439551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.439551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.000865 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.006 local terms energy: -154.427666 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -569.224420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565013 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.012 local terms energy: -153.131617 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -48.892 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -554.030277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673035 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.001 local terms energy: -136.807609 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -511.857718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.857718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.641635 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -149.602 Base-Backbone interact. energy: 2.049 local terms energy: -121.729066 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -607.917451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956691 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.041 local terms energy: -160.952486 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.711 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -609.650886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.918708 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.001 local terms energy: -171.102280 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -601.820495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316876 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.163 local terms energy: -167.866195 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -590.468121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.753517 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.001 local terms energy: -151.017291 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -574.271664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.437731 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.007 local terms energy: -151.370920 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -47.690 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: 287 Temperature: 1.150000 Total energy: -573.586790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.971290 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.315 local terms energy: -150.767856 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -570.821820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070265 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.041 local terms energy: -145.494806 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -46.759 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -562.612655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451469 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.287 local terms energy: -148.688003 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -557.304326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011003 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -161.858 Base-Backbone interact. energy: 1.331 local terms energy: -151.267666 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.298 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: 287 Temperature: 1.350000 Total energy: -506.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.133517 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.529 local terms energy: -126.520622 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -598.831284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985670 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.240 local terms energy: -160.774168 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -602.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896016 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.239 local terms energy: -167.687017 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.547226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793425 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -158.986581 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -577.322472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803078 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.072 local terms energy: -152.552806 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -574.216901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.216901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438987 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -154.565647 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -582.934199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294920 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.005 local terms energy: -150.600579 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -569.111509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273346 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.002 local terms energy: -149.982050 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.718 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -565.023838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289980 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -138.702418 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -543.955825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298324 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.025 local terms energy: -141.378523 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -48.682 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -497.542788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.542788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491506 (E_RNA) where: Base-Base interactions energy: -372.751 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.039 local terms energy: -125.700993 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -596.002707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.002707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.118079 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.003 local terms energy: -151.407038 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -603.763253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.763253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.888124 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.002 local terms energy: -163.500078 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -605.000696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.171165 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.164 local terms energy: -162.327479 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.701 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -589.567256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.567256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904648 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.769 local terms energy: -147.644098 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -589.619547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935788 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.230257 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -579.184516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450230 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.001 local terms energy: -156.174911 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -47.915 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -568.226017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720443 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.014 local terms energy: -142.631225 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.166 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -562.631835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.782022 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.004 local terms energy: -161.489660 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -569.608695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105253 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.006 local terms energy: -151.544942 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -490.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.620596 (E_RNA) where: Base-Base interactions energy: -374.030 where: short stacking energy: -131.045 Base-Backbone interact. energy: 1.112 local terms energy: -118.702035 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -36.700 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -613.319992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462502 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.122 local terms energy: -163.458291 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -593.880676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286388 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.004 local terms energy: -155.398121 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.122 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -590.727682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951477 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.042 local terms energy: -157.915034 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.327288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526933 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.000 local terms energy: -154.546529 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -589.334256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546083 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.003 local terms energy: -160.048587 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -577.303648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903853 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.001 local terms energy: -145.464806 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -50.651 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -565.120242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661955 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.574 local terms energy: -150.140521 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -557.258888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650076 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.001 local terms energy: -143.801460 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.838 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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -561.775851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.775851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002168 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.002 local terms energy: -141.706730 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -486.783903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.783903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360303 (E_RNA) where: Base-Base interactions energy: -374.656 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.215 local terms energy: -112.489442 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.397971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.686555 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.007 local terms energy: -167.492275 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -52.890 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: 291 Temperature: 0.950000 Total energy: -602.830050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457280 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.003 local terms energy: -168.735820 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.387 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: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.653633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749018 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.246 local terms energy: -158.475824 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846443 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.043 local terms energy: -155.302551 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.691 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -589.019959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342277 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.590 local terms energy: -160.974046 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.154 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.469896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790983 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.002 local terms energy: -146.956007 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.006 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -567.801986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291158 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.004 local terms energy: -150.881269 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -562.121821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467789 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.006 local terms energy: -151.785284 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -47.680 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -547.294478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540340 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.005 local terms energy: -141.237499 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -45.923 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -471.786840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.917465 (E_RNA) where: Base-Base interactions energy: -332.269 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.419 local terms energy: -144.228757 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.119595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.388177 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.575 local terms energy: -170.152047 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -601.347536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432408 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.241 local terms energy: -160.993686 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -49.388 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -594.790535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.790535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006486 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.752 local terms energy: -164.200967 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -586.280686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608373 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.003 local terms energy: -146.123458 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -582.265544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564906 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.290 local terms energy: -152.784576 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -569.733359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864959 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.020 local terms energy: -142.549091 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.315 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: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -578.021727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312818 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.001 local terms energy: -148.479702 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -567.405128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.405128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009081 (E_RNA) where: Base-Base interactions energy: -408.100 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.008 local terms energy: -159.901459 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -554.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922772 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -138.311028 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -49.038 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: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -477.437132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.437132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310191 (E_RNA) where: Base-Base interactions energy: -343.901 where: short stacking energy: -130.895 Base-Backbone interact. energy: -0.009 local terms energy: -144.723066 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 10.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -605.809451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.809451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081333 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.163 local terms energy: -166.661456 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.848 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -599.085788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227337 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.001 local terms energy: -165.750039 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.620 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -594.186516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.386245 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.000 local terms energy: -160.245463 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -587.104135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422456 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.001 local terms energy: -160.528026 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.154752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.432538 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.022 local terms energy: -147.616617 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -49.235 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -575.334634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894335 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -159.924 Base-Backbone interact. energy: 0.451 local terms energy: -164.115130 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -562.174585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074452 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.022 local terms energy: -156.811222 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.902 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -545.647971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.647971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.141026 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.122 local terms energy: -147.598590 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -555.238965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687761 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.000 local terms energy: -142.636249 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -497.036694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.036694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.092908 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.327 local terms energy: -130.169564 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -606.379089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521992 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -176.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.694185 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660224 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.987 local terms energy: -155.574246 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -590.499195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736964 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.004 local terms energy: -157.648335 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.046 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -577.698690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234223 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.122 local terms energy: -143.001315 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -578.077684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.449232 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.123 local terms energy: -156.909098 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -579.759035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104538 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.003 local terms energy: -156.106835 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.710 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -574.607192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980114 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.002 local terms energy: -151.745990 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.929 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -554.192610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948030 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.005 local terms energy: -144.203222 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -559.048482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.048482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.518770 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.012 local terms energy: -144.773396 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.836 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: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -549.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410687 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.001 local terms energy: -129.502619 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -599.878903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983514 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.000 local terms energy: -163.508989 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.383 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -600.284633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728734 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.001 local terms energy: -161.651133 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.444 (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: 295 Temperature: 1.000000 Total energy: -603.208330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637133 (E_RNA) where: Base-Base interactions energy: -437.774 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.000 local terms energy: -165.863073 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.836 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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -583.598253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.598253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886311 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.005 local terms energy: -158.882444 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -583.965476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.130807 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.123 local terms energy: -148.193029 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -578.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560107 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.008 local terms energy: -151.651177 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -576.002996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559247 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.042 local terms energy: -155.586268 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -587.305794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762234 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.001 local terms energy: -158.342643 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.745 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -546.069215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.242613 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.122 local terms energy: -131.289683 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -547.929683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997952 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.005 local terms energy: -125.257695 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -48.030 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -605.501025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.501025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.588438 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.001 local terms energy: -161.637470 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -596.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604260 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.123 local terms energy: -160.026261 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -597.461802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.461802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955333 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.239 local terms energy: -161.857905 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.235 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: 296 Temperature: 1.050000 Total energy: -577.902763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010551 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.005 local terms energy: -147.116712 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -569.364872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803207 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.002 local terms energy: -148.019482 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.226 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: 296 Temperature: 1.150000 Total energy: -581.860935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992979 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -163.966 Base-Backbone interact. energy: 0.112 local terms energy: -152.898568 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.355 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.553661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.553661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279182 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -162.528 Base-Backbone interact. energy: 0.275 local terms energy: -151.810709 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -47.532 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -562.784430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089175 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -166.753 Base-Backbone interact. energy: 0.934 local terms energy: -149.577724 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -49.901 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -554.058894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204286 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.002 local terms energy: -139.237969 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -49.780 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -534.252460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.252460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368301 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.044 local terms energy: -126.198492 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -47.218 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -612.759784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.763671 (E_RNA) where: Base-Base interactions energy: -447.078 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.000 local terms energy: -165.685531 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -611.693072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.759431 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.000 local terms energy: -164.987291 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.702317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.702317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873655 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.004 local terms energy: -150.349601 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.437 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: 297 Temperature: 1.050000 Total energy: -598.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448614 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.003 local terms energy: -163.627090 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -574.781661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931613 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.035 local terms energy: -148.750816 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -48.942 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: 297 Temperature: 1.150000 Total energy: -576.079923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.079923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762341 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.007 local terms energy: -158.774664 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.417 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -583.057688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242335 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.004 local terms energy: -156.195248 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.207 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: 297 Temperature: 1.250000 Total energy: -564.481047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827632 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -164.410 Base-Backbone interact. energy: 0.673 local terms energy: -147.095200 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -548.389160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854651 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.002 local terms energy: -137.077303 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -541.234872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095656 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.003 local terms energy: -125.085441 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -614.166906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.239606 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.009 local terms energy: -166.393396 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.519 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -608.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901383 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.002 local terms energy: -169.814957 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -591.867261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159858 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.001 local terms energy: -163.121957 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -572.319491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255083 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.001 local terms energy: -154.379449 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -578.801042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.801042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.134669 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.312 local terms energy: -151.977429 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -576.285574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.486313 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -148.429378 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -569.315052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.315052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385249 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.002 local terms energy: -142.868235 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.834 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -567.670083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006738 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.001 local terms energy: -152.299376 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -524.531700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.531700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861322 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.247 local terms energy: -116.452600 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -44.820 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -547.508991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596504 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.003 local terms energy: -137.559036 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -50.023 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.328467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.328467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.737477 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.001 local terms energy: -167.108947 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.745 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -603.717744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.717744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263310 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.003 local terms energy: -162.632259 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -597.318333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717604 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.042 local terms energy: -166.418460 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -589.709802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116887 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -152.741069 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -49.587 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.585321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.585321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028341 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.000 local terms energy: -165.850401 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -572.326860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660832 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.004 local terms energy: -154.177829 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.764069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156874 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.006 local terms energy: -146.629915 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.582 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -538.857980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046630 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.014 local terms energy: -147.503862 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -542.068806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260638 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.636 local terms energy: -135.056281 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -533.319025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.319025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501731 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.043 local terms energy: -146.920992 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.640 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -608.789738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.345229 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.001 local terms energy: -168.231092 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -604.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704482 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.000 local terms energy: -168.462405 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -592.649256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.649256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103095 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.001 local terms energy: -150.980233 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -591.773889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325066 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.000 local terms energy: -161.017839 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -583.420478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557031 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -149.530465 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.197 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: 300 Temperature: 1.150000 Total energy: -578.439161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734404 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.242 local terms energy: -152.031906 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.518782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342770 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.002 local terms energy: -137.928448 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -552.830964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313556 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.323 local terms energy: -148.592431 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.249 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -547.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957496 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.004 local terms energy: -137.676109 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -539.678036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.678036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282301 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.017 local terms energy: -139.323760 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.621105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.621105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.883935 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.002 local terms energy: -167.736424 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.191297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557710 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -165.087705 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.981502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.981502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264455 (E_RNA) where: Base-Base interactions energy: -438.178 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.043 local terms energy: -156.043381 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -590.638804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971161 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.160 local terms energy: -156.828862 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -576.623013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.822180 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -151.378387 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.461 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -571.041634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248701 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.000 local terms energy: -143.214793 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -45.425 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -566.702355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865775 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.175 local terms energy: -142.880324 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.792 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -553.330402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744994 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.002 local terms energy: -132.151367 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.066 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -542.898366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.898366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060007 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.414 local terms energy: -145.880252 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -530.002702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.002702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.600526 (E_RNA) where: Base-Base interactions energy: -386.632 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.244 local terms energy: -143.724832 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -46.411 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -607.050111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102655 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.240 local terms energy: -160.534904 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -600.945436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216369 (E_RNA) where: Base-Base interactions energy: -439.932 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.002 local terms energy: -162.439072 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.919558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.935343 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.001 local terms energy: -154.846826 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -587.187541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887026 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.413 local terms energy: -165.317910 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.169 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -581.080823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795479 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.001 local terms energy: -159.703128 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -564.922314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.922314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905388 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.213 local terms energy: -144.909054 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -48.031 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -561.541177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.778632 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.347 local terms energy: -150.939557 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -49.231 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.753480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029465 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.014 local terms energy: -150.796567 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -45.276 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -543.125058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.125058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691577 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.301 local terms energy: -147.632126 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -548.077807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741779 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.395 local terms energy: -134.243388 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -46.544 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: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.047120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.047120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193337 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.042 local terms energy: -166.484790 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -597.554625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009723 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.437 local terms energy: -162.827552 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.651 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: 303 Temperature: 1.000000 Total energy: -599.610091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.838608 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.401 local terms energy: -157.256062 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -597.166832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368677 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.453 local terms energy: -153.643270 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -582.983920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193528 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.158 local terms energy: -157.223676 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.117 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: 303 Temperature: 1.150000 Total energy: -563.930914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614335 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.125 local terms energy: -150.670848 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -569.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062012 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.002 local terms energy: -143.185354 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -51.843 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -560.484766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.484766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736302 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.001 local terms energy: -133.169913 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -45.516 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: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -548.382049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136554 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.154 local terms energy: -134.780961 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -547.990579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.990579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.505338 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.321 local terms energy: -143.197083 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -50.593 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: 304 Temperature: 0.900000 Total energy: -603.107867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234843 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.000 local terms energy: -158.866866 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -601.196967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468819 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.591 local terms energy: -167.225581 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.472 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -600.064088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166329 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.001 local terms energy: -161.339607 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.676 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -576.841923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045838 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.159 local terms energy: -157.509017 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.422 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -575.473057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659858 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.006 local terms energy: -148.468819 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -47.914 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -569.943173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041842 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.002 local terms energy: -146.903175 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.831 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -567.862555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.163621 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.000 local terms energy: -153.998580 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.931 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -543.304520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.304520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718595 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -151.299 Base-Backbone interact. energy: 0.400 local terms energy: -136.197863 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -551.209430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443295 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.079 local terms energy: -138.150260 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -532.191795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619328 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.002 local terms energy: -136.546912 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -600.192621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284124 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -170.467 Base-Backbone interact. energy: 0.537 local terms energy: -160.654008 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.523092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742692 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.004 local terms energy: -166.963490 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.852 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: 305 Temperature: 1.000000 Total energy: -608.403865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.721428 (E_RNA) where: Base-Base interactions energy: -441.746 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.974250 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -49.730 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -591.318459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583249 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.001 local terms energy: -156.431912 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -569.070296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316029 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.488 local terms energy: -145.913519 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -561.093500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522142 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.815 local terms energy: -152.193206 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.499 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: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -584.109043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.759184 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.000 local terms energy: -162.480908 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -554.874118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372589 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.429 local terms energy: -144.959713 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -549.931976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632274 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.044 local terms energy: -143.101313 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -527.759058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.759058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.469915 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.004 local terms energy: -134.332744 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -47.246 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -609.632738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.673302 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.280 local terms energy: -172.080859 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.772 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.313363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843777 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.245 local terms energy: -162.239610 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -49.830 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -590.320239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736362 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -157.333909 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -583.253579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649537 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.164 local terms energy: -162.463234 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -574.395793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739616 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.589 local terms energy: -143.328623 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -48.315 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -571.040406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310980 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.002 local terms energy: -153.423056 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -569.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807007 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.003 local terms energy: -154.864008 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.816 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -545.326940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547645 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -153.332 Base-Backbone interact. energy: 0.510 local terms energy: -137.090173 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.360 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -527.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405411 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.007 local terms energy: -134.884357 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -46.845 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -540.945639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487433 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.003 local terms energy: -144.038809 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -47.131 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -604.795771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344361 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.047 local terms energy: -167.175477 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -51.619 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -597.309437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556914 (E_RNA) where: Base-Base interactions energy: -432.580 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -164.976006 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.296321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532488 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.588 local terms energy: -164.611155 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.878 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.570412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.570412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751983 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.005 local terms energy: -159.853165 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -580.402836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904109 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.043 local terms energy: -159.661196 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.679 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: 307 Temperature: 1.150000 Total energy: -573.280713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.280713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397529 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.001 local terms energy: -153.602467 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -50.448 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -570.693870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.783988 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.010 local terms energy: -145.867419 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -551.056335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974278 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.542 local terms energy: -142.992013 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -47.486 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -545.169111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.169111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.177648 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.292 local terms energy: -131.568628 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -549.041539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.041539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.241214 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.034 local terms energy: -137.491818 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.979 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -604.004425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065405 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.001 local terms energy: -166.943741 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -597.601865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.601865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860572 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.591 local terms energy: -162.852389 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.045910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.045910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157068 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.041 local terms energy: -151.952393 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.133 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.916742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050030 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.001 local terms energy: -148.645996 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -570.147007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881581 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.003 local terms energy: -152.942036 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -588.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175362 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.002 local terms energy: -158.829134 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -564.607176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123648 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.003 local terms energy: -154.025837 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -551.419049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059464 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.047 local terms energy: -138.599303 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -551.812725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352500 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.001 local terms energy: -147.091026 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -46.248 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -544.033379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625279 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.011 local terms energy: -124.640816 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -49.154 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.870666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290489 (E_RNA) where: Base-Base interactions energy: -443.979 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.000 local terms energy: -162.311407 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -599.034164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.034164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284158 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.002 local terms energy: -164.623101 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -594.309083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772031 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.000 local terms energy: -167.993052 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.429 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: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -592.320696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538412 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.001 local terms energy: -156.289285 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -589.038924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708688 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.001 local terms energy: -159.229753 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.589249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.111405 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.000 local terms energy: -155.687692 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.524 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -573.771244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.005790 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.058 local terms energy: -156.010715 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -552.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.381621 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.280 local terms energy: -139.683545 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.049 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -552.819873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.286423 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.006 local terms energy: -147.303962 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.475 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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -551.598079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917764 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.011 local terms energy: -138.575525 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.984814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185910 (E_RNA) where: Base-Base interactions energy: -450.659 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.004 local terms energy: -159.523462 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -599.635673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037352 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.218 local terms energy: -162.241436 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.687 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -600.993205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.355121 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.042 local terms energy: -167.245583 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -590.998744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.998744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445887 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.411 local terms energy: -157.383470 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.720 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -592.710396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939370 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.571 local terms energy: -166.179788 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -576.445615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.445615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685364 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.025 local terms energy: -157.398007 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -557.934203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964465 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.005 local terms energy: -134.282423 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -45.530 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -570.383892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950861 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -153.267 Base-Backbone interact. energy: 0.078 local terms energy: -157.573675 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.567 (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: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -556.526403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884002 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.588 local terms energy: -140.279437 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.415 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -553.951727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193173 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.002 local terms energy: -149.169918 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.178 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -603.128749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.128749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392175 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.001 local terms energy: -160.426386 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -600.356676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754480 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.002 local terms energy: -165.404061 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -52.419 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -584.691484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061354 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.240 local terms energy: -161.065592 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.406 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -592.739527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891369 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.004 local terms energy: -160.744583 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.956533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.956533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428894 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.250 local terms energy: -156.199599 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.007354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260835 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.003 local terms energy: -153.611130 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -50.394 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -575.942281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270497 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.240 local terms energy: -152.478944 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -562.761158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.100065 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.002 local terms energy: -146.444175 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -46.983 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -556.410696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789810 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.280 local terms energy: -147.121640 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -48.767 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: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -545.461559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200675 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.002 local terms energy: -139.772181 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -609.851582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.851582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.152052 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.005 local terms energy: -162.422025 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -608.468342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.626333 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.245 local terms energy: -168.012458 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -608.286240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.286240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367195 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.042 local terms energy: -172.282021 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.162038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466065 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.004 local terms energy: -159.416753 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -587.069323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.069323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301558 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -157.269301 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -582.961092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.961092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426965 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.124 local terms energy: -152.684160 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -569.898743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.296586 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.798 local terms energy: -151.683447 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -558.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.305481 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.006 local terms energy: -139.354392 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -545.378022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052642 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.282 local terms energy: -141.501260 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -45.822 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -554.710048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305429 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -156.182 Base-Backbone interact. energy: 0.536 local terms energy: -143.521886 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.709 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -601.461765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663567 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.001 local terms energy: -162.947307 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.732 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -604.844846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.844846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036086 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.002 local terms energy: -162.310026 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.888366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.250303 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.000 local terms energy: -160.070740 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -587.641611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.641611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148459 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.002 local terms energy: -155.414983 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.538 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: 313 Temperature: 1.100000 Total energy: -579.897665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.897665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.213436 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.001 local terms energy: -156.327914 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -575.285239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.285239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362310 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.002 local terms energy: -149.508321 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.179914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.179914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552781 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.280 local terms energy: -152.470688 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.861 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: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -559.799562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.799562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353969 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.159 local terms energy: -138.604675 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -48.284 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -554.380576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492766 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.008 local terms energy: -139.182688 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -556.557429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.557429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274261 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.452 local terms energy: -141.629404 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -605.750820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883837 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.000 local terms energy: -167.290309 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -51.282 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -590.770893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827620 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.163 local terms energy: -158.514440 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -594.928554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.928554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268460 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.003 local terms energy: -163.213987 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -586.936788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657074 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.007 local terms energy: -161.798865 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -587.152845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.152845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005832 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.004 local terms energy: -161.564849 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.234678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.234678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038601 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.164 local terms energy: -155.756574 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -45.663 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -575.812183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107181 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.001 local terms energy: -155.033155 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -555.366523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514171 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.043 local terms energy: -131.013190 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -49.922 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -548.083122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835479 (E_RNA) where: Base-Base interactions energy: -397.054 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.254 local terms energy: -151.528282 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -544.315303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776135 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.013 local terms energy: -143.139181 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -47.998 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.798819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.798819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155605 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.042 local terms energy: -167.329603 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -49.680 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -599.595857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654143 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.001 local terms energy: -161.550925 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.026 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -590.422697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693889 (E_RNA) where: Base-Base interactions energy: -434.929 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.003 local terms energy: -155.761859 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -598.627758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727326 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.299 local terms energy: -163.198041 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.098 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.068567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.068567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151593 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.428 local terms energy: -151.156031 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.312 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -569.077928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283698 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.003 local terms energy: -145.487589 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.936 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -565.502469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984284 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.002 local terms energy: -138.086167 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -558.543106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.543106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073634 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.002 local terms energy: -134.066454 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -49.962 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -560.778345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.583937 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.002 local terms energy: -143.646323 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -46.260 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -548.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.281261 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.002 local terms energy: -142.433596 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -50.193 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.034517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.034517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.123676 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.001 local terms energy: -165.394156 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.622 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -605.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.599029 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.002 local terms energy: -173.754171 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -594.398255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.504381 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.002 local terms energy: -155.674243 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.669 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385693 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.123 local terms energy: -153.685732 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -569.007582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.007582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.441611 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.023 local terms energy: -155.707808 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.918 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -588.673542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923708 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.002 local terms energy: -165.011718 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -50.157 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -572.972220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153174 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.238 local terms energy: -148.128741 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -47.734 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -567.163776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.163776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422180 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.042 local terms energy: -147.361148 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -555.604418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.186334 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.004 local terms energy: -148.511901 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -545.734448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099005 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.001 local terms energy: -132.041347 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -46.491 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -607.764346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.764346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036598 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.008 local terms energy: -169.135499 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.972 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: 317 Temperature: 0.950000 Total energy: -600.694751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101185 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -168.989896 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.638 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -602.983547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746631 (E_RNA) where: Base-Base interactions energy: -445.350 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.395956 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -578.094131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.094131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528517 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.002 local terms energy: -154.806450 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -591.547108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563509 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.042 local terms energy: -152.614800 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -594.522690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.925551 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.001 local terms energy: -159.755700 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -577.399320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326806 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.500 local terms energy: -152.051320 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.300 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -566.921441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092911 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.141 local terms energy: -139.849865 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.349 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -557.053421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591184 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.001 local terms energy: -131.570997 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -49.094 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -538.835487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.835487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.621885 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.006 local terms energy: -135.116717 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -45.975 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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -608.169454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528177 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.002 local terms energy: -164.476210 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -600.356265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520481 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.122 local terms energy: -166.319265 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.024 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -596.777066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.777066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072908 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.239 local terms energy: -159.597634 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -50.154 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -576.920804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555741 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.024 local terms energy: -154.424095 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -580.260978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558693 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.001 local terms energy: -163.690266 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -575.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262288 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.001 local terms energy: -160.480249 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -564.668568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.051178 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.005 local terms energy: -143.640860 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -569.026576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.026576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.347285 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.001 local terms energy: -146.752808 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -544.372219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.372219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.552620 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.003 local terms energy: -132.754167 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -44.676 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: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -560.398129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366344 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.002 local terms energy: -155.860533 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.400492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677415 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.000 local terms energy: -170.136598 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -597.926997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166964 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.003 local terms energy: -157.759097 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.684 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.117198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284614 (E_RNA) where: Base-Base interactions energy: -449.792 where: short stacking energy: -177.208 Base-Backbone interact. energy: -0.124 local terms energy: -149.367886 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -50.128 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -597.323216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672596 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.220 local terms energy: -171.600315 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -51.241 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -559.844404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128653 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.003 local terms energy: -139.788291 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -572.588049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940525 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.197 local terms energy: -148.847862 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -577.747199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341846 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.002 local terms energy: -157.542404 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.709 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -569.654149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.654149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329154 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.041 local terms energy: -152.299816 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -557.298141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834845 (E_RNA) where: Base-Base interactions energy: -411.419 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.345 local terms energy: -146.070646 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -549.441648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138362 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.042 local terms energy: -137.442611 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -615.625430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.625430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.668562 (E_RNA) where: Base-Base interactions energy: -452.351 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.156 local terms energy: -163.161639 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.195418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.449787 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.000 local terms energy: -157.415602 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.856788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069028 (E_RNA) where: Base-Base interactions energy: -440.818 where: short stacking energy: -177.605 Base-Backbone interact. energy: -0.010 local terms energy: -155.240977 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -47.768 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: 320 Temperature: 1.050000 Total energy: -587.579706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039018 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.002 local terms energy: -160.509349 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -572.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069024 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.004 local terms energy: -146.661963 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -570.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076250 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.003 local terms energy: -149.372648 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -557.555200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.555200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.000886 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.485 local terms energy: -152.105303 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -577.989724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452367 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.211 local terms energy: -154.183786 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -51.158 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -558.460542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887710 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.166 local terms energy: -140.282387 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -48.979 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -543.141412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.655519 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.001 local terms energy: -134.325743 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -609.464717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.464717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.106991 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -174.249 Base-Backbone interact. energy: -0.001 local terms energy: -170.457981 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -590.820630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.820630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188321 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.288 local terms energy: -162.589792 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.208 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.063178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458421 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.002 local terms energy: -158.833280 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.911770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.996090 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.294 local terms energy: -148.995126 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -595.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999675 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.000 local terms energy: -157.427586 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.094 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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -566.197147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.781375 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.005 local terms energy: -139.283378 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -556.132997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.669083 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.298 local terms energy: -137.607873 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -575.908608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.908608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112752 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.002 local terms energy: -155.385250 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -551.588660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907496 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -139.862465 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.424 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -543.834931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729465 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.159 local terms energy: -141.509140 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -46.901 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.570503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602965 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.001 local terms energy: -165.782188 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.271550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.621228 (E_RNA) where: Base-Base interactions energy: -450.193 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.427653 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.795 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: 322 Temperature: 1.000000 Total energy: -578.699486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964365 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.004 local terms energy: -156.086187 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -46.476 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -587.035530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.035530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236551 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.000 local terms energy: -159.418351 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -563.550936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153555 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.959 local terms energy: -147.134263 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -577.167516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595307 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.001 local terms energy: -153.230688 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -566.087952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234647 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.001 local terms energy: -157.783754 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.424 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -557.128744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896693 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.335 local terms energy: -137.712245 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -536.071302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682311 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.003 local terms energy: -131.009127 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -560.087263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.087263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326289 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.003 local terms energy: -142.046412 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.520 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: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -604.797815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091652 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.701 local terms energy: -173.329900 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.903 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.622744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.887952 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.048 local terms energy: -164.645304 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.611 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -592.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349905 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.157 local terms energy: -155.850048 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.405 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.784579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224082 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -157.062753 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -573.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716966 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.001 local terms energy: -157.926124 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -570.745923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398825 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.007 local terms energy: -148.731589 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.842 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -566.612760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966425 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.001 local terms energy: -149.446766 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.693 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: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -559.559077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547440 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.139 local terms energy: -152.912774 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -551.079806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637315 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.014 local terms energy: -146.122028 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -46.369 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -562.024379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866205 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.018 local terms energy: -151.700612 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -606.137458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.137458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318821 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.126 local terms energy: -169.884351 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -604.413509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937819 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.156 local terms energy: -165.668945 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -585.428786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971838 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.502 local terms energy: -162.754042 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.291 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.427394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974329 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.428 local terms energy: -161.253231 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -578.142700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325589 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -144.175780 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -46.329 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: 324 Temperature: 1.150000 Total energy: -582.063790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467086 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.009 local terms energy: -153.000294 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -573.341709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.661390 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.002 local terms energy: -147.839481 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -560.768837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979619 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -143.962567 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -560.674334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134010 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.000 local terms energy: -142.202903 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.737 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: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -518.767618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.767618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.513995 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.008 local terms energy: -132.924058 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -604.049808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204757 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.281 local terms energy: -164.529336 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -605.629695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.629695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995741 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.009 local terms energy: -163.212702 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542360 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.009 local terms energy: -163.136340 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -591.210080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525637 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.006 local terms energy: -167.890441 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.142 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -585.270609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.125708 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.001 local terms energy: -158.543208 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -579.432304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990194 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.001 local terms energy: -157.302963 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.710267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.710267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.962853 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.003 local terms energy: -148.707403 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -565.368909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674416 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.078527 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -553.071654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.071654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330553 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -154.547 Base-Backbone interact. energy: 0.036 local terms energy: -140.535363 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -535.241920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979255 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.006 local terms energy: -127.353631 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -610.465139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656218 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.001 local terms energy: -169.638543 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.316776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892933 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.042 local terms energy: -169.638555 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.668 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -594.653015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897923 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.002 local terms energy: -155.842692 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -581.220264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502809 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.003 local terms energy: -156.644383 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.873 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: 326 Temperature: 1.100000 Total energy: -575.846274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197033 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.540770 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.484394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.964842 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.001 local terms energy: -148.242218 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.695 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -569.302883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083341 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -162.684 Base-Backbone interact. energy: 2.261 local terms energy: -154.899153 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.947 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -561.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205934 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.045 local terms energy: -154.090455 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -542.169421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.169421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.541781 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.006 local terms energy: -142.886138 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -522.206746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.206746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638766 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.015 local terms energy: -130.534304 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -40.051 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.185412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278414 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.003 local terms energy: -167.270969 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -609.725989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.725989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891376 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.000 local terms energy: -165.772356 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.859 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -602.275738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.275738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441741 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.000 local terms energy: -165.293458 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -587.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079649 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.296 local terms energy: -157.177567 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -582.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512292 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.004 local terms energy: -144.231066 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -573.658874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756084 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.001 local terms energy: -151.022092 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -558.623143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157080 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.006 local terms energy: -148.003071 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -556.584457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104574 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.042 local terms energy: -147.179050 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -46.374 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -544.820519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971211 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.633 local terms energy: -148.693922 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -518.433097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.433097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.065997 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.335 local terms energy: -120.101395 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.958774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.958774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174530 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.004 local terms energy: -163.745318 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -616.939817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.939817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.315321 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.009 local terms energy: -176.174514 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -593.803430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.475959 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.123 local terms energy: -160.309767 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.106 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.606300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833663 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -165.747 Base-Backbone interact. energy: 0.118 local terms energy: -164.060345 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.704835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097380 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.581383 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.787 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -580.894357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.894357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577539 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.472 local terms energy: -160.884934 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.767 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -573.777880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313567 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -167.686 Base-Backbone interact. energy: -1.025 local terms energy: -149.180280 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -46.173 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -558.884961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658606 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.002 local terms energy: -149.562494 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -543.793799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.793799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694460 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.027 local terms energy: -132.418259 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -535.892441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.892441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136861 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.024 local terms energy: -129.576066 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -49.114 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: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.070615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.070615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.174378 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -169.153101 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -609.683148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.683148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.924364 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.123 local terms energy: -166.857027 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -592.947685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058124 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.004 local terms energy: -162.381997 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.973 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -590.743026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936758 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.156 local terms energy: -153.265343 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.944 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: 329 Temperature: 1.100000 Total energy: -582.519581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878234 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.003 local terms energy: -156.111827 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -563.389277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.389277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751066 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.002 local terms energy: -143.574919 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -573.471869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852773 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.005 local terms energy: -150.671161 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -50.967 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -559.987118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621845 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.694 local terms energy: -158.243271 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.783 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: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -544.752124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466831 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.006 local terms energy: -136.032992 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -47.234 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -543.430635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399094 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.018 local terms energy: -145.747458 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.403219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.403219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640828 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.628 local terms energy: -171.229241 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.823 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -603.249774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184634 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.002 local terms energy: -171.022347 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.340505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653819 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.000 local terms energy: -160.611190 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -52.232 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -592.063203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304529 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.042 local terms energy: -166.171886 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.306 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -582.586968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.586968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248268 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.290653 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.980 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -570.202433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605683 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.241 local terms energy: -149.641832 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -570.961503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299613 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.008 local terms energy: -144.121407 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.167 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -570.567261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379591 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.281 local terms energy: -144.630871 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -547.712128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.712128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.010441 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.003 local terms energy: -145.105599 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -571.139402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304704 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.296 local terms energy: -161.257767 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -612.365575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410162 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.004 local terms energy: -166.094684 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -52.122 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.562647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761427 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.294 local terms energy: -164.693812 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.481 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -590.483950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.017351 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.010 local terms energy: -162.566762 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -597.419907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589960 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.001 local terms energy: -161.101840 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.992 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: 331 Temperature: 1.100000 Total energy: -585.893920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165998 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -155.608319 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -562.226225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750443 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -161.711 Base-Backbone interact. energy: 1.086 local terms energy: -148.737600 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.952 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.610189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809672 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.005 local terms energy: -143.097017 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -568.939139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437458 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.172 local terms energy: -153.098449 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -547.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095313 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.010 local terms energy: -134.639817 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -47.497 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -508.515979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.515979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075003 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -139.598 Base-Backbone interact. energy: 1.186 local terms energy: -136.435144 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.904758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.904758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988110 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.000 local terms energy: -176.791112 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.587 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: 332 Temperature: 0.950000 Total energy: -596.463943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683669 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.127 local terms energy: -159.075441 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -596.263394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895559 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.627 local terms energy: -165.981046 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -51.979 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: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.596417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799320 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.000 local terms energy: -156.577713 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.248 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -585.389724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.558904 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.576 local terms energy: -152.154302 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -562.659125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777314 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -156.504 Base-Backbone interact. energy: 1.415 local terms energy: -143.178216 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -566.573018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944705 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.212 local terms energy: -154.879627 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -547.049804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.112588 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.003 local terms energy: -135.871683 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -545.068215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.242924 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.013 local terms energy: -134.678856 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -48.254 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -506.383020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.913148 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -148.849 Base-Backbone interact. energy: -1.130 local terms energy: -119.409034 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -601.587206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.873539 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.124 local terms energy: -168.706645 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -600.048384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333430 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.000 local terms energy: -160.342325 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -591.324403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.324403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616440 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.002 local terms energy: -155.087186 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -590.071689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424804 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.002 local terms energy: -161.508732 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.226 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.139125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790762 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.523 local terms energy: -162.914730 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -571.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669963 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.413 local terms energy: -148.124731 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.874 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -552.037569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.037569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268993 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.011 local terms energy: -131.195465 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -545.399311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.891889 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.002 local terms energy: -128.521611 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -553.411695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.411695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874354 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.004 local terms energy: -127.593358 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -47.613 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -504.149144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.149144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.596521 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -135.180 Base-Backbone interact. energy: 0.237 local terms energy: -126.489369 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.663553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.808280 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -178.614 Base-Backbone interact. energy: -0.012 local terms energy: -158.373630 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -594.744779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766637 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.211 local terms energy: -163.150805 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.594 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -602.673658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830200 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.435 local terms energy: -169.417264 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -51.388 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: 334 Temperature: 1.050000 Total energy: -584.554581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152132 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.003 local terms energy: -158.301461 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.937 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -579.101624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391994 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.002 local terms energy: -153.574992 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -572.038755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512015 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.002 local terms energy: -161.310335 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -540.809845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.809845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.395026 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.013 local terms energy: -144.882154 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.795 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -558.105345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024686 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.003 local terms energy: -154.460036 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -548.920952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.920952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405110 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.179 local terms energy: -137.192243 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -496.906963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.906963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.211623 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.010 local terms energy: -124.973233 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -605.197396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456543 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -172.714 Base-Backbone interact. energy: 0.666 local terms energy: -166.900546 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.766 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -603.523629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669191 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.002 local terms energy: -171.690806 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -52.263 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -593.987935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280014 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.245 local terms energy: -162.832677 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.628766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845743 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.294 local terms energy: -156.575472 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.509766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561892 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.002 local terms energy: -139.889655 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -582.133981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106271 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -156.305698 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -545.654021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.654021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975500 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.002 local terms energy: -134.774155 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -554.737056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017438 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.001 local terms energy: -148.306516 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -563.460365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.460365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658397 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.003 local terms energy: -145.033398 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -47.484 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -496.723614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.723614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255724 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -137.881 Base-Backbone interact. energy: 6.168 local terms energy: -129.763710 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -604.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601760 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.243 local terms energy: -164.626291 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.049 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -608.878539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.878539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.994175 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.001 local terms energy: -168.719747 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -585.799166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.799166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.865067 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.031 local terms energy: -157.035809 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -597.143041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.143041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543628 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.042 local terms energy: -164.337355 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -579.104193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487342 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.042 local terms energy: -155.015135 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.460695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003119 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.009 local terms energy: -159.033915 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -572.880330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111668 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.042 local terms energy: -149.324962 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -542.379649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.379649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739883 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.135 local terms energy: -141.785688 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -45.489 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -554.972282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033648 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.006 local terms energy: -144.924466 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.585 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -483.042071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.447519 (E_RNA) where: Base-Base interactions energy: -357.082 where: short stacking energy: -132.115 Base-Backbone interact. energy: -0.097 local terms energy: -127.440819 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -618.249189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.894232 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.240 local terms energy: -173.532165 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -48.538 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -605.354229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581142 (E_RNA) where: Base-Base interactions energy: -449.233 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.001 local terms energy: -156.699132 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.219904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328506 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.008 local terms energy: -157.557402 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -592.001794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.043893 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.228229 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -586.723798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812422 (E_RNA) where: Base-Base interactions energy: -427.925 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.004 local terms energy: -158.883547 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.325 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -567.425529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023946 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.001 local terms energy: -152.444636 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -568.367421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531918 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.001 local terms energy: -148.577326 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -546.345095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.345095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754002 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.006 local terms energy: -137.480461 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -551.852797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.852797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.205354 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.003 local terms energy: -141.941310 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.794 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -479.097498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.097498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.948597 (E_RNA) where: Base-Base interactions energy: -350.597 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.307 local terms energy: -131.044576 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.050177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194829 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.298 local terms energy: -164.101503 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -591.534312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782248 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.044 local terms energy: -155.995646 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -597.532008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759005 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.000 local terms energy: -162.923745 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -51.248 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: 338 Temperature: 1.050000 Total energy: -590.994059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482797 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.008 local terms energy: -153.084196 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -554.324149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.524661 (E_RNA) where: Base-Base interactions energy: -413.066 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.248 local terms energy: -141.210804 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -45.790 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: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -569.989984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.989984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289906 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -161.963 Base-Backbone interact. energy: 1.910 local terms energy: -145.495368 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.242 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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -553.647812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363164 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.024 local terms energy: -140.501820 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -563.561640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899871 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.008 local terms energy: -143.787855 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -544.452570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.819693 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.016 local terms energy: -145.963063 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -479.197075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.197075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.289193 (E_RNA) where: Base-Base interactions energy: -356.167 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.624 local terms energy: -126.497905 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -606.289694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.505139 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.041 local terms energy: -164.589565 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -27.621 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -608.157461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.157461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.274438 (E_RNA) where: Base-Base interactions energy: -443.423 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.362 local terms energy: -164.489828 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -51.188 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -599.448669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495967 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.000 local terms energy: -167.731852 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -47.852 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: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.823054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173046 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.165 local terms energy: -162.717320 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -576.788549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.788549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864976 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.003 local terms energy: -146.676502 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.985 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -559.088386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.088386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441442 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.005 local terms energy: -138.274149 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -566.830032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174017 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.001 local terms energy: -142.449154 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -567.302271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681125 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.160 local terms energy: -142.339550 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -546.697712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995306 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.074 local terms energy: -131.798974 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -488.434413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.434413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.577706 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.065 local terms energy: -121.911632 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.432159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.821516 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.001 local terms energy: -160.372114 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -601.119228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147939 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -161.528435 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -50.106 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -592.199603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355791 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.006 local terms energy: -150.563051 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -596.398272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797920 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.157 local terms energy: -155.228296 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -564.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269794 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -149.280051 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -571.625102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834375 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.001 local terms energy: -153.493719 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -564.420355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576256 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -160.336 Base-Backbone interact. energy: -1.060 local terms energy: -148.292349 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -46.624 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -552.917281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.438449 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.214 local terms energy: -148.511550 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -546.496388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908422 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.479 local terms energy: -141.086437 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -47.856 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -479.429560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.429560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.071102 (E_RNA) where: Base-Base interactions energy: -349.232 where: short stacking energy: -125.786 Base-Backbone interact. energy: 1.058 local terms energy: -135.232503 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.218545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.218545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509119 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.001 local terms energy: -164.902747 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.775623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.775623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.067393 (E_RNA) where: Base-Base interactions energy: -449.616 where: short stacking energy: -176.826 Base-Backbone interact. energy: -0.042 local terms energy: -154.409396 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -591.769450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176286 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.123 local terms energy: -153.478150 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.535 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -598.007948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409734 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.001 local terms energy: -163.274162 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.242738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715495 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.001 local terms energy: -148.103877 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -50.171 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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -569.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522731 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.588 local terms energy: -145.856302 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -566.399960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681199 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.005 local terms energy: -144.869476 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -546.373575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.676157 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.480 local terms energy: -143.102343 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -555.270939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.270939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065314 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.002 local terms energy: -148.549297 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -474.460527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.460527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.640985 (E_RNA) where: Base-Base interactions energy: -347.092 where: short stacking energy: -126.162 Base-Backbone interact. energy: 0.521 local terms energy: -129.371140 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -614.381999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.381999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.580982 (E_RNA) where: Base-Base interactions energy: -447.561 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.000 local terms energy: -167.020301 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.624172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.920926 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.001 local terms energy: -168.369666 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.844230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144019 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.156 local terms energy: -158.768697 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -593.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180609 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.002 local terms energy: -154.561794 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.313 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -574.926603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098934 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.004 local terms energy: -148.362746 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -47.532 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -565.300642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.300642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530336 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.002 local terms energy: -147.735737 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -48.394 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -572.713165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275017 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.367 local terms energy: -149.257618 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -557.979226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311534 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.323 local terms energy: -148.922110 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.783 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -549.172417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.172417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556995 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.027 local terms energy: -141.371933 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -46.284 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -467.002236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.002236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.540832 (E_RNA) where: Base-Base interactions energy: -357.884 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.578 local terms energy: -111.079512 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -615.042794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.042794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.330433 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.001 local terms energy: -172.376678 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -601.301948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751572 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.003 local terms energy: -170.445340 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.450 (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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -599.844480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.929180 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.015 local terms energy: -161.122733 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.383 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -584.402907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851776 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.056 local terms energy: -157.412003 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -597.072577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473775 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.199 local terms energy: -159.143827 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.807 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -576.811692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277918 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.001 local terms energy: -161.422935 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -567.907409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114505 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.198 local terms energy: -154.225359 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -563.314006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805340 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.044 local terms energy: -148.761396 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -545.611413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759499 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.022 local terms energy: -141.831052 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -481.479251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.479251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.467320 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -137.196 Base-Backbone interact. energy: 0.314 local terms energy: -138.877913 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.722256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.044078 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.000 local terms energy: -167.871808 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -606.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354116 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -169.480 Base-Backbone interact. energy: 1.720 local terms energy: -168.732972 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -596.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758609 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.002 local terms energy: -169.571142 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.656 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -589.142200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480318 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.007 local terms energy: -157.401859 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -571.508526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399699 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -151.250033 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -585.850949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094706 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.174 local terms energy: -162.119655 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -545.565814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973264 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.001 local terms energy: -139.553151 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.741 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -562.093196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641483 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.156 local terms energy: -147.220581 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -49.102 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -540.531997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.531997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.868024 (E_RNA) where: Base-Base interactions energy: -394.835 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.018 local terms energy: -146.130152 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -462.429423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.429423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.881014 (E_RNA) where: Base-Base interactions energy: -334.700 where: short stacking energy: -128.398 Base-Backbone interact. energy: -1.003 local terms energy: -133.178100 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -618.139140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.139140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.285486 (E_RNA) where: Base-Base interactions energy: -448.081 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.001 local terms energy: -170.204360 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -608.483176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566833 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.001 local terms energy: -166.200155 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.250698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.250698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594061 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.002 local terms energy: -161.837073 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -583.863268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.333827 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.001 local terms energy: -156.825895 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.900288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607652 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.013 local terms energy: -151.224301 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -556.791680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917930 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -160.226 Base-Backbone interact. energy: 0.832 local terms energy: -142.603302 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -570.989999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722244 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.046 local terms energy: -155.842315 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.378 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -555.485398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305989 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.170 local terms energy: -144.957984 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -47.963 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -546.576701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871211 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.002 local terms energy: -144.532385 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -48.363 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -438.091007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.091007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.196194 (E_RNA) where: Base-Base interactions energy: -335.406 where: short stacking energy: -120.193 Base-Backbone interact. energy: 0.020 local terms energy: -114.810025 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 12.105 (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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.879346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268021 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.001 local terms energy: -168.708779 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.277375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.277375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530638 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.001 local terms energy: -165.696056 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -598.029671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099757 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.009 local terms energy: -157.347685 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -595.430986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561978 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.001 local terms energy: -159.667578 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -574.893064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.893064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104139 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.005 local terms energy: -152.115309 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -568.478966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829814 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.001 local terms energy: -149.867689 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.217 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: 346 Temperature: 1.200000 Total energy: -563.763940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162454 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.455 local terms energy: -146.745185 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.603 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -556.175057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.175057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618569 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.011 local terms energy: -142.441795 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.898 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -561.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.435906 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -143.764935 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -432.302893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.302893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.987023 (E_RNA) where: Base-Base interactions energy: -316.586 where: short stacking energy: -119.935 Base-Backbone interact. energy: -0.174 local terms energy: -124.447344 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -610.446147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.446147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716840 (E_RNA) where: Base-Base interactions energy: -449.096 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.000 local terms energy: -163.166908 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -604.421410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.421410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733115 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.245 local terms energy: -170.172320 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.399 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: 347 Temperature: 1.000000 Total energy: -595.091612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129054 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.042 local terms energy: -155.270907 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -52.733 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -589.731366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027407 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -157.297289 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -576.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320614 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.217 local terms energy: -141.342324 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -574.724351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279599 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.001 local terms energy: -141.522849 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -566.743737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.743737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072574 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.045 local terms energy: -139.840563 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -47.498 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -558.101686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057924 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.006 local terms energy: -144.303899 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.992 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -561.913043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249001 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.001 local terms energy: -145.585366 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -436.834677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.834677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.117349 (E_RNA) where: Base-Base interactions energy: -327.847 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.076 local terms energy: -117.144999 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.274888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.444022 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.919413 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -53.376 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -604.336395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547758 (E_RNA) where: Base-Base interactions energy: -448.815 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.000 local terms energy: -156.197536 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -598.062264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177779 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.310 local terms energy: -157.951729 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -589.767850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989634 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.314 local terms energy: -155.356304 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.147 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -588.962644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239174 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.004 local terms energy: -164.695886 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.468 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -570.940603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466134 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.576 local terms energy: -140.505680 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -583.589081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880935 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -158.543382 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -560.191950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.191950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490828 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.001 local terms energy: -138.983076 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.616 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -555.675035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988936 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.002 local terms energy: -136.125347 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -457.232580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.232580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.022875 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -136.226 Base-Backbone interact. energy: -0.033 local terms energy: -113.705669 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -612.894190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181079 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.156 local terms energy: -167.085819 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.789 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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.008878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148399 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.012 local terms energy: -165.655325 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -590.369663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519668 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.001 local terms energy: -156.380414 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.115 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -592.005666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495013 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.000 local terms energy: -154.079272 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -590.408088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.586156 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.002 local terms energy: -157.249313 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.953 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -569.749644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966305 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.128 local terms energy: -151.104885 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.962611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056623 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.001 local terms energy: -156.933937 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.342 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -559.843293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194886 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.325 local terms energy: -149.228683 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -557.611589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202384 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.126 local terms energy: -136.747491 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -49.284 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: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -480.619370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.276620 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -141.034 Base-Backbone interact. energy: 0.598 local terms energy: -126.563237 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -608.672570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.672570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.895463 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.426625 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.182 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -598.136483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307211 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.008 local terms energy: -160.105827 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.292452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646827 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.001 local terms energy: -159.308320 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -591.010388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023091 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.001 local terms energy: -160.566530 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -581.593146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670687 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.281 local terms energy: -157.385652 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.465 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -570.715829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.715829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052131 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.006 local terms energy: -149.010601 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -50.679 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -561.329242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484907 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.002 local terms energy: -142.462278 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -49.322 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -568.755438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100179 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.002 local terms energy: -155.528818 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -51.190 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -555.029535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792660 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.003 local terms energy: -137.025909 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.880 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: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -515.541148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.541148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473745 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.175 local terms energy: -138.588474 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.296606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.296606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469971 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.292 local terms energy: -165.634482 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -603.353322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.625285 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.238 local terms energy: -162.750612 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.919 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -600.502759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601627 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.002 local terms energy: -160.448698 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -589.306476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526079 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.002 local terms energy: -151.200069 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.331 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -590.258008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.258008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587207 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.044 local terms energy: -162.083346 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.570969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.793547 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.178 local terms energy: -150.413850 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -558.827343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684621 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.001 local terms energy: -144.501455 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -554.547951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724074 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -156.956 Base-Backbone interact. energy: 2.758 local terms energy: -148.663769 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -556.339798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.927077 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -159.440 Base-Backbone interact. energy: 0.032 local terms energy: -150.115855 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -530.702273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363481 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.006 local terms energy: -126.631864 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.419895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716639 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.239 local terms energy: -166.760325 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -618.888975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.888975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.068052 (E_RNA) where: Base-Base interactions energy: -452.985 where: short stacking energy: -178.378 Base-Backbone interact. energy: -0.280 local terms energy: -165.803048 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -51.898 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -590.995166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.995166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253079 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.002 local terms energy: -166.776815 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.230 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -590.730966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105841 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.000 local terms energy: -158.612562 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.989 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: 352 Temperature: 1.100000 Total energy: -580.212407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433732 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.122 local terms energy: -156.150378 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.789 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -579.900468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366468 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.054 local terms energy: -150.290237 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -563.356158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.356158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099049 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.004 local terms energy: -153.706011 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -558.432286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677997 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.323 local terms energy: -145.024789 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.507 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -536.784022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.784022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561428 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.599 local terms energy: -127.388999 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -44.472 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -538.944077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483001 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.005 local terms energy: -135.043329 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.910736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.096703 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.084 local terms energy: -166.630929 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.786 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: 353 Temperature: 0.950000 Total energy: -606.996469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122985 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.001 local terms energy: -164.739374 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.860 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -588.256111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714126 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.002 local terms energy: -153.465619 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.189436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463945 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.000 local terms energy: -158.523405 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.732763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170528 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -167.538 Base-Backbone interact. energy: -1.182 local terms energy: -149.659125 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.438 (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: 353 Temperature: 1.150000 Total energy: -577.835470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.835470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986015 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.290 local terms energy: -152.788592 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -563.312444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845776 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.001 local terms energy: -140.826849 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -553.373065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.036874 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.211 local terms energy: -151.442604 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.700 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -544.906005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.906005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268036 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.004 local terms energy: -136.384056 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -531.851455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822536 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.240 local terms energy: -136.721748 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.976422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225825 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.003 local terms energy: -167.234477 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.239 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -593.183832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.183832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325299 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.578630 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -602.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.173979 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.122 local terms energy: -167.148758 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -587.828137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.990197 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.042 local terms energy: -154.762420 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -579.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697619 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.282 local terms energy: -149.063512 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -569.976991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.198400 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -138.812096 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -49.898 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -568.019772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513608 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.002 local terms energy: -141.046836 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.789 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -547.045381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.045381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318769 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.758 local terms energy: -138.498398 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -561.233951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600227 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.007 local terms energy: -145.477150 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -51.128 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -539.517913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.517913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974714 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.251 local terms energy: -140.116848 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.545292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604397 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.000 local terms energy: -171.201155 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -604.093291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439518 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -171.011034 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.983 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -604.836870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124027 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.000 local terms energy: -171.953920 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.217908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495108 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.238 local terms energy: -153.934188 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.287 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: 355 Temperature: 1.100000 Total energy: -575.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139310 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.281 local terms energy: -148.132195 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -578.264333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562119 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.002 local terms energy: -148.130629 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -47.361 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.221469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.221469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477928 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.001 local terms energy: -152.513729 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -51.123 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -568.268643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874252 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.000 local terms energy: -154.589874 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -549.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.602382 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.008 local terms energy: -140.287578 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -549.536684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068849 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.003 local terms energy: -139.585706 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -619.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.366154 (E_RNA) where: Base-Base interactions energy: -450.106 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.041 local terms energy: -169.219149 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.320 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.399891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683517 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.123 local terms energy: -161.474793 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.933 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: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.364042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659390 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.211 local terms energy: -161.843722 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -584.575789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.805764 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -153.979629 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.930 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.679230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.077387 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.085 local terms energy: -164.116256 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -558.160833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.160833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528087 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.003 local terms energy: -141.389534 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -569.051911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364536 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.002 local terms energy: -154.755829 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -563.377600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195645 (E_RNA) where: Base-Base interactions energy: -420.728 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.000 local terms energy: -143.467396 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.206 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -537.148899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.144887 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.064 local terms energy: -142.495492 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -539.151579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455846 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.003 local terms energy: -135.235354 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.459 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: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -607.810577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.833762 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.000 local terms energy: -170.736423 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -607.447079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.447079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526025 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.600051 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -596.506890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.506890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653303 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -171.315682 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -595.049292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530565 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.005 local terms energy: -165.619969 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.580526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.046025 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.025 local terms energy: -151.929667 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -47.271 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -564.133190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539107 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.002 local terms energy: -134.888584 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -556.432547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565013 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.158 local terms energy: -154.516080 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.894 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -552.781241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.781241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.063530 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.006 local terms energy: -130.557060 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -564.637815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849279 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.003 local terms energy: -148.665434 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.121 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -531.480800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973064 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.025 local terms energy: -131.552099 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.253 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: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -614.768471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.768471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.081837 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.002 local terms energy: -173.146853 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.139 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -603.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.616839 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.000 local terms energy: -166.007025 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.242 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -595.364666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781772 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -169.000797 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -583.769127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208209 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.002 local terms energy: -150.706708 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -577.252577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.252577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576388 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.002 local terms energy: -148.012517 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -573.407758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736054 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.157 local terms energy: -151.749396 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.395 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -556.779476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.517418 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.001 local terms energy: -142.814849 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.748 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -548.255327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.255327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577877 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.009 local terms energy: -143.579684 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -551.436366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396302 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.280 local terms energy: -144.540864 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -544.254355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.254355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.887213 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.594 local terms energy: -139.716793 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -612.931451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.931451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.179215 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.002 local terms energy: -165.374125 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.605 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -597.588696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.588696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145402 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.041 local terms energy: -158.284111 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -594.460918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536847 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.156 local terms energy: -166.792608 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -578.200693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374877 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.002 local terms energy: -148.915256 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -574.849145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.849145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609758 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.002 local terms energy: -154.893615 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -580.626827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403761 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.165 local terms energy: -155.770880 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -51.228 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -566.429058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.429058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.803770 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.003 local terms energy: -149.109864 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -553.017832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395417 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.043 local terms energy: -148.588015 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.229 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -560.655701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202435 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.002 local terms energy: -159.225089 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.284 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -538.785148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135863 (E_RNA) where: Base-Base interactions energy: -388.502 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.002 local terms energy: -150.632522 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.585375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755742 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.002 local terms energy: -170.434421 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.136 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -596.528508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.628403 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.006 local terms energy: -161.471075 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -600.614561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898216 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.041 local terms energy: -162.555155 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.213 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.545385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192093 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.176390 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -576.556768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913490 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -149.203864 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.120 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -568.214671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.381892 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.003 local terms energy: -147.653376 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.456 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -566.128242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732632 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.002 local terms energy: -141.917225 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -50.112 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -549.517412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.517412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.693092 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.195 local terms energy: -128.879992 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -553.585272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766045 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -153.220 Base-Backbone interact. energy: 0.265 local terms energy: -139.441270 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -546.248293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494895 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.003 local terms energy: -137.947150 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.064 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -612.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055944 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.165673 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.767 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: 361 Temperature: 0.950000 Total energy: -601.266025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392077 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.001938 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -604.552943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.828114 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.562402 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.299 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -585.577137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756902 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.050 local terms energy: -156.420037 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -577.136068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425597 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.010 local terms energy: -157.314974 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -560.252860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515966 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.002 local terms energy: -129.876939 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -577.367286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869446 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.002 local terms energy: -138.680303 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -549.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672836 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.004 local terms energy: -141.831671 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -555.389170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.314992 (E_RNA) where: Base-Base interactions energy: -410.188 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.186 local terms energy: -145.940903 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -50.506 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -549.219876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.742663 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.004 local terms energy: -144.382612 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -49.007 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -612.000244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216520 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.290 local terms energy: -170.676769 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -52.080 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: 362 Temperature: 0.950000 Total energy: -596.431138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072365 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.001 local terms energy: -164.327936 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -596.033808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131721 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.423212 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -586.332301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392475 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.380 local terms energy: -165.765936 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -574.996870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622054 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.292 local terms energy: -150.452757 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -46.787 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -582.766146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949004 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.003 local terms energy: -152.786390 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.940 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -563.906845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365032 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.129 local terms energy: -135.578899 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -565.448698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.675634 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.003 local terms energy: -145.113099 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -572.589151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918654 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.010 local terms energy: -139.047242 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -50.395 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -530.900201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.900201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.293933 (E_RNA) where: Base-Base interactions energy: -400.126 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.077 local terms energy: -131.091528 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -48.888 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -618.746291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.746291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965799 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -176.596 Base-Backbone interact. energy: -0.001 local terms energy: -165.638642 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -51.044 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: 363 Temperature: 0.950000 Total energy: -600.247928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.247928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309556 (E_RNA) where: Base-Base interactions energy: -445.103 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.001 local terms energy: -155.205239 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -51.105 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -581.114540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459264 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.049 local terms energy: -140.157692 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -590.526112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.526112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908556 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.126818 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.852 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -579.702828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.958155 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.051 local terms energy: -153.088091 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -48.898 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -558.295464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669441 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.009 local terms energy: -142.808657 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -567.594884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893228 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.043 local terms energy: -143.859108 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.985955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629846 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.041 local terms energy: -146.311105 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -544.847588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.847588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469738 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.001 local terms energy: -148.626216 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -527.497312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.497312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.950555 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.296 local terms energy: -138.801266 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -614.023710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.023710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.187443 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -177.184 Base-Backbone interact. energy: -0.000 local terms energy: -166.168529 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.394 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -606.108607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226646 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.124 local terms energy: -158.595456 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.227 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -596.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192574 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.002 local terms energy: -161.676084 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.040 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -578.121205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163595 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.239 local terms energy: -144.898733 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.541 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -577.133968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.133968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505385 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.468 local terms energy: -157.403753 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -567.010314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390058 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.013 local terms energy: -144.543141 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -564.426631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022146 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -162.683 Base-Backbone interact. energy: 0.448 local terms energy: -148.781943 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -550.267552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.267552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909062 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.009 local terms energy: -138.579628 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -552.590309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.590309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115321 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.010 local terms energy: -142.143792 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -50.300 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -544.681925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.681925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968726 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.006 local terms energy: -136.397995 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -603.630289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226310 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.575 local terms energy: -159.915962 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -593.828336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939981 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.413 local terms energy: -155.128191 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.817553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.992113 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.045 local terms energy: -161.635832 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.992 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -575.981465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420160 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.029 local terms energy: -150.409012 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -568.349979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692232 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.011 local terms energy: -149.950797 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -574.042802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298672 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.000 local terms energy: -149.217443 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.390 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.788783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.788783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130745 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.004 local terms energy: -151.764500 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -46.842 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -557.313656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502687 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.046 local terms energy: -145.965844 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -47.542 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -548.931216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.931216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133444 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.017 local terms energy: -139.858292 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -547.293657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751874 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -159.608 Base-Backbone interact. energy: 0.407 local terms energy: -133.446029 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -607.724252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036316 (E_RNA) where: Base-Base interactions energy: -441.940 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.004 local terms energy: -166.092294 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -594.360628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496427 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.005 local terms energy: -161.601987 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.191 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -593.728730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134140 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.003 local terms energy: -158.789042 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.722 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -581.082801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.082801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594379 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.001 local terms energy: -167.087425 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -575.397828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603091 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.026 local terms energy: -145.818856 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -585.596542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136998 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.003 local terms energy: -155.954858 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -575.780989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108166 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.030 local terms energy: -152.471829 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -559.178989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286515 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.216 local terms energy: -137.989092 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -47.912 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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -549.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320745 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.007 local terms energy: -140.715721 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -529.129903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.897986 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.061 local terms energy: -140.379811 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -607.852939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.997167 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -167.927580 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -600.908382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.908382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399932 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.001 local terms energy: -161.626455 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.168 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -592.225233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544820 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.031 local terms energy: -163.150075 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.559 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: 367 Temperature: 1.050000 Total energy: -582.432403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664144 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.748 local terms energy: -150.248236 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -598.260704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329531 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.002 local terms energy: -162.187719 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.011 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -571.245671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693957 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -154.882 Base-Backbone interact. energy: -1.151 local terms energy: -155.803785 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -575.183198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527968 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.005 local terms energy: -146.117618 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -562.912571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.912571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083699 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.001 local terms energy: -142.139462 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.240 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -550.269865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.269865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.733236 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.003 local terms energy: -129.961338 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.544 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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -537.889523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.889523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059549 (E_RNA) where: Base-Base interactions energy: -394.678 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.050 local terms energy: -144.843757 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.692412 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.003 local terms energy: -170.519256 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -592.678507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.678507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062870 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.007 local terms energy: -162.267702 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -588.255908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545735 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.131 local terms energy: -161.802378 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -584.376817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641758 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.003 local terms energy: -156.742612 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -586.062275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662047 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.000 local terms energy: -155.208184 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -570.969848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264484 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.043 local terms energy: -154.701065 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -564.825590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611914 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.005 local terms energy: -138.051277 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -575.578802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.928289 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.006 local terms energy: -158.678969 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.313 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -541.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921442 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.196 local terms energy: -136.564241 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -47.779 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -548.412326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.910551 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.240 local terms energy: -139.178651 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -602.752280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971692 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.042 local terms energy: -158.058244 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -50.087 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.594792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858309 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.042 local terms energy: -165.804158 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -589.680830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230488 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.171 local terms energy: -152.688061 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.550 (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: 369 Temperature: 1.050000 Total energy: -589.188315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737662 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.003 local terms energy: -162.207087 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -573.612601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216330 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.011 local terms energy: -143.539074 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.178 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -557.026858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597933 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.002 local terms energy: -137.145446 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -579.795386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397331 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.239 local terms energy: -150.530337 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.397 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -561.753154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.843970 (E_RNA) where: Base-Base interactions energy: -420.263 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.089 local terms energy: -142.521728 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -550.896523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578316 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.000 local terms energy: -137.935047 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.514 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -550.537261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.537261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.852760 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.074 local terms energy: -146.630564 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.916 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -606.857424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034742 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.001 local terms energy: -166.203473 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.094731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209945 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -162.664966 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -600.436423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.659192 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.002 local terms energy: -163.445769 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -593.632228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861297 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -157.535696 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -578.445355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504632 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.280 local terms energy: -140.316296 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -47.951 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -559.410594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.410594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029842 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.004 local terms energy: -140.337337 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -565.745429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135270 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -150.995 Base-Backbone interact. energy: 0.858 local terms energy: -154.893892 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -560.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288019 (E_RNA) where: Base-Base interactions energy: -407.901 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.487 local terms energy: -151.900244 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.695 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -555.656139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986187 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.212 local terms energy: -145.561885 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -48.485 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: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -543.697869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194795 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.574 local terms energy: -142.182545 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -49.186 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -607.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.688519 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.001 local terms energy: -169.209622 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.113 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -595.597339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762868 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.280 local terms energy: -162.758327 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.956109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184962 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.001 local terms energy: -152.909572 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.861 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -586.998762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359830 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.003 local terms energy: -150.327097 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.050 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -577.946427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247836 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.446 local terms energy: -149.923138 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -575.569496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.994626 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.121 local terms energy: -151.768510 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -550.027681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695434 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.017 local terms energy: -129.778247 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -561.661832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015042 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.002 local terms energy: -143.719811 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -52.690 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -543.804785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.070932 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.009 local terms energy: -134.399902 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -47.530 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -548.388564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616285 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.132 local terms energy: -146.385931 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.808 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.366286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450063 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.246 local terms energy: -166.894164 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.030 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -598.464898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597826 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.000 local terms energy: -158.236258 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -601.824762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974669 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.000 local terms energy: -164.017048 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.136 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: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -583.436589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.777867 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -162.398249 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -572.898676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977515 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.315 local terms energy: -150.261331 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -561.006359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.006359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430078 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.166 local terms energy: -150.684750 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.165 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -559.688722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.688722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.813473 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -151.228 Base-Backbone interact. energy: 0.814 local terms energy: -154.715867 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.453 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -553.747535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.747535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029134 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.246 local terms energy: -145.670080 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -547.939486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282065 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.225 local terms energy: -141.632010 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -536.595179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.595179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836463 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.221 local terms energy: -133.870247 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -47.884 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -612.366995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815539 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.001 local terms energy: -177.714030 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -598.710717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241373 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.241 local terms energy: -160.623236 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.670102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791663 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.818 local terms energy: -157.092952 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -599.316041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.610882 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -163.571 Base-Backbone interact. energy: 0.082 local terms energy: -170.071168 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.870 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.003321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166381 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.312 local terms energy: -147.086036 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -576.223938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377984 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.124 local terms energy: -151.652895 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -48.705 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: 373 Temperature: 1.200000 Total energy: -559.116729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025535 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.590 local terms energy: -139.530946 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.023 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -562.581694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669009 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.050 local terms energy: -147.315854 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -48.384 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -558.816034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.131565 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.123 local terms energy: -151.287019 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.401 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -553.707362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791336 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.298 local terms energy: -141.444018 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -49.287 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -603.362424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636375 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.003 local terms energy: -164.180369 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -607.198272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.198272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524651 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -171.463392 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.202 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -592.756507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095659 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.002 local terms energy: -155.344626 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -595.335506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.335506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437633 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.280 local terms energy: -152.891273 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -578.531781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668884 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.250 local terms energy: -154.796325 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.730 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -569.126886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454300 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.009 local terms energy: -142.887853 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -47.482 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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -568.147576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335929 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.001 local terms energy: -150.761639 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -545.821322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.821322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.568097 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.788 local terms energy: -139.801912 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -557.611468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761130 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.003 local terms energy: -144.686603 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -547.227984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.227984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.425838 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.001 local terms energy: -132.095007 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -48.017 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.426517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.707235 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.001 local terms energy: -156.903789 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.886 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -605.540654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.782300 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.002 local terms energy: -162.521776 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.077052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388680 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.051 local terms energy: -162.719694 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -590.915839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368902 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -159.334985 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.750 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: 375 Temperature: 1.100000 Total energy: -584.887729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.887729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316559 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.000 local terms energy: -157.850464 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -570.460084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906516 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.000 local terms energy: -153.610605 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -570.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969934 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -160.801 Base-Backbone interact. energy: 1.213 local terms energy: -151.723687 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.058 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -560.719651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.087957 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.003 local terms energy: -145.219703 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.329 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -540.244622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.678396 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.003 local terms energy: -130.728494 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -547.402365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754160 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.018 local terms energy: -143.019874 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -605.335567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535339 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.004 local terms energy: -160.593133 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -601.388090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571956 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.665369 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.434713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.604045 (E_RNA) where: Base-Base interactions energy: -443.680 where: short stacking energy: -172.769 Base-Backbone interact. energy: 0.841 local terms energy: -155.765235 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -581.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175615 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.004 local terms energy: -158.030347 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -586.600929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867750 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -163.212 Base-Backbone interact. energy: 0.141 local terms energy: -155.484767 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -577.399479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111643 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.000 local terms energy: -161.969761 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -580.428434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.428434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.842327 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.044 local terms energy: -152.534048 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -46.967 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -555.623545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.623545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.944658 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.123 local terms energy: -149.763471 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -540.045425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437970 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.012 local terms energy: -138.165099 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -525.442482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.031474 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -153.829 Base-Backbone interact. energy: 1.753 local terms energy: -129.397492 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.104409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.104409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.315941 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.003 local terms energy: -167.030859 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -595.175376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342863 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.006 local terms energy: -157.830172 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -591.622487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727177 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.002 local terms energy: -152.700284 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -49.690 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.514247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007700 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -168.828 Base-Backbone interact. energy: 0.058 local terms energy: -154.717882 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.068276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973840 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -162.918 Base-Backbone interact. energy: 0.202 local terms energy: -146.028467 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -570.340841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.755479 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.002 local terms energy: -148.826658 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.621 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -568.668912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942988 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.001 local terms energy: -132.834282 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.816 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -545.910563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348709 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.002 local terms energy: -135.753525 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -555.446787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.446787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822294 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -161.596 Base-Backbone interact. energy: -1.097 local terms energy: -141.291079 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -50.925 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -552.298533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433585 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -161.032 Base-Backbone interact. energy: 0.318 local terms energy: -132.512417 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -44.560 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -603.227944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612003 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.001 local terms energy: -162.600516 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.384 (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: 378 Temperature: 0.950000 Total energy: -608.767819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912746 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.000 local terms energy: -168.367224 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.021531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.021531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.204801 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.042 local terms energy: -157.114109 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.381 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.304996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768589 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.003 local terms energy: -158.511989 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -578.882711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937903 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.041 local terms energy: -147.178371 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -581.577730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.577730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990325 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.007 local terms energy: -157.301661 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -562.373657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814492 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.282 local terms energy: -150.400760 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -565.250662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429411 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.004 local terms energy: -145.697344 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -546.984538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.984538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.199453 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.008 local terms energy: -127.517113 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -8.959 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -46.413 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -547.472247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076084 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.001 local terms energy: -142.425081 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -609.049991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.284758 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.858 local terms energy: -158.390458 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.702 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.350434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387482 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.008 local terms energy: -158.594718 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.126106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289394 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.656 local terms energy: -160.882942 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.271 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -589.984797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279895 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.002 local terms energy: -158.149168 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -585.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067594 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.003 local terms energy: -161.588939 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -573.902989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.352068 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.001 local terms energy: -160.099605 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -569.045575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229303 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.213 local terms energy: -141.440087 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -559.284312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717316 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.052 local terms energy: -142.189823 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -559.343419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.343419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902879 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.593 local terms energy: -134.754948 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -552.527640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.527640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182271 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.210 local terms energy: -142.904484 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -607.429020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.461771 (E_RNA) where: Base-Base interactions energy: -445.853 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.003 local terms energy: -161.605717 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -605.240012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.240012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.555697 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.002 local terms energy: -164.868966 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.911678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235588 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.000 local terms energy: -160.333679 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -585.858738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272161 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.002 local terms energy: -158.737487 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.204 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: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -576.807952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011554 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.744 local terms energy: -148.763521 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -569.882589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346799 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.246 local terms energy: -149.561148 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -564.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.543967 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.012 local terms energy: -144.976109 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -552.017855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126674 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -134.733728 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -547.054451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175700 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.001 local terms energy: -145.762955 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -552.975658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987793 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.239 local terms energy: -141.965444 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -605.820642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.820642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217881 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.290 local terms energy: -170.702647 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -598.930260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094262 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.414 local terms energy: -162.645857 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.952 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -602.094404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542602 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.735 local terms energy: -170.199814 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -590.777807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115586 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.001 local terms energy: -166.538616 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -51.659 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -579.036380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164651 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -163.594 Base-Backbone interact. energy: 0.086 local terms energy: -155.817643 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -46.597 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -561.511530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798427 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.002 local terms energy: -144.691186 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -47.626 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -564.469331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.469331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685704 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.085 local terms energy: -148.376159 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -561.465355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504602 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.578 local terms energy: -152.351283 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.065 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -548.325001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740535 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.005 local terms energy: -129.362871 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.416 (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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -555.102143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568142 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.005 local terms energy: -148.744667 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.743568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.943866 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.003 local terms energy: -164.502762 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681498 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.446659 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.862955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.862955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084223 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -171.316 Base-Backbone interact. energy: 0.382 local terms energy: -150.242655 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.389 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: 382 Temperature: 1.050000 Total energy: -587.440764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854651 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.006 local terms energy: -158.547293 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -580.026654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706560 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.004 local terms energy: -159.214426 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.492 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -563.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891133 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.003 local terms energy: -142.488396 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -566.752123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.752123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849407 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -158.357 Base-Backbone interact. energy: 0.189 local terms energy: -147.016836 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.169 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -550.389871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682220 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.579 local terms energy: -133.158632 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -46.736 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -563.450511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.853606 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.414 local terms energy: -142.936636 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -554.405616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672413 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.005 local terms energy: -146.774776 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.676 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -611.202168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.202168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472602 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.043 local terms energy: -166.909491 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.441 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: 383 Temperature: 0.950000 Total energy: -607.555745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.943226 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.000 local terms energy: -167.032975 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -50.921 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -602.808859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906922 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.000 local terms energy: -162.872325 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.496 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.437271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851932 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.016 local terms energy: -165.189022 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -575.205828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386232 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -162.174 Base-Backbone interact. energy: 0.798 local terms energy: -152.296686 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -563.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601380 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.003 local terms energy: -145.704210 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -46.263 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.296533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.342875 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.001 local terms energy: -147.587464 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.124 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -560.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824306 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -164.723 Base-Backbone interact. energy: 0.284 local terms energy: -142.297705 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.273 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -564.105391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772599 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.043 local terms energy: -143.903667 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.894 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -549.012726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500629 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.005 local terms energy: -140.019447 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.820 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.782576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.782576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939477 (E_RNA) where: Base-Base interactions energy: -442.519 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.002 local terms energy: -167.418958 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.880976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029978 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.001 local terms energy: -160.345003 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.689 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.070741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370814 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -164.733987 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -51.285 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.064620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.064620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342021 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.001 local terms energy: -154.960070 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -581.379200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076644 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.001 local terms energy: -161.565268 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.568 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: 384 Temperature: 1.150000 Total energy: -566.795097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319360 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -162.276 Base-Backbone interact. energy: 0.721 local terms energy: -143.637001 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -45.057 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -572.304469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.500587 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.016 local terms energy: -142.775093 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.631 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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -555.514509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836530 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.002 local terms energy: -143.990559 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -554.018113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443963 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.002 local terms energy: -134.305305 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -46.419 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -548.983092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159179 (E_RNA) where: Base-Base interactions energy: -419.710 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.004 local terms energy: -129.445094 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.856 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -608.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595841 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.123 local terms energy: -162.774313 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -598.909559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.239832 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.001 local terms energy: -160.798957 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.533 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: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -593.210257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497399 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.000 local terms energy: -160.110425 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.351 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -594.468348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603042 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -165.832 Base-Backbone interact. energy: 0.114 local terms energy: -157.535879 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.284 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -579.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830480 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.579 local terms energy: -160.297861 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -570.618250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.618250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739067 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.002 local terms energy: -151.140198 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.463 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -559.293222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.271534 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.503 local terms energy: -146.842125 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -562.436463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179627 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.006 local terms energy: -152.434190 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -539.742436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.223011 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.315 local terms energy: -134.121740 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -553.977593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.977593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241491 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.001 local terms energy: -141.835988 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.078 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -608.771527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.771527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.102354 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.577 local terms energy: -170.777313 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -603.352340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449937 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.333 local terms energy: -162.547926 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.069543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566308 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.414 local terms energy: -159.938954 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.392396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.967810 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.005 local terms energy: -159.369029 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -50.497 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: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -580.593377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803262 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.001 local terms energy: -155.389781 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -50.851 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -565.038417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380197 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.290 local terms energy: -152.514503 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.184 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -570.189707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756007 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.173 local terms energy: -147.027202 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.204 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -550.300937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.109611 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -157.266 Base-Backbone interact. energy: 5.036 local terms energy: -146.611396 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -549.973614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.399242 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.000 local terms energy: -151.906774 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -46.172 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -521.828604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.828604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.396884 (E_RNA) where: Base-Base interactions energy: -379.005 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.165 local terms energy: -143.415114 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -613.315060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.315060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.645045 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.010 local terms energy: -166.967412 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.667 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.437266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684973 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.002 local terms energy: -159.603784 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.331685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379102 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.043 local terms energy: -165.579301 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.048 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -585.274374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026860 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -162.743 Base-Backbone interact. energy: 1.742 local terms energy: -159.148322 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -573.882735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166602 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.212 local terms energy: -152.842626 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -576.555847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956774 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.413 local terms energy: -154.560452 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -569.058908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244439 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.192 local terms energy: -152.398900 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -48.162 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -567.046049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130841 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.013 local terms energy: -134.758583 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -49.098 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -541.462944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.462944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.905462 (E_RNA) where: Base-Base interactions energy: -405.591 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.013 local terms energy: -136.301763 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -45.982 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -513.748116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.288976 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -136.002 Base-Backbone interact. energy: 0.201 local terms energy: -128.745757 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -45.850 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -610.401430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.401430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590894 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.003 local terms energy: -165.834014 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -598.446186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828825 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.024 local terms energy: -154.847033 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -52.016 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.740832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091633 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -164.116921 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -589.386414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.386414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536644 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.238 local terms energy: -157.764111 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -584.753977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.753977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101010 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -164.752 Base-Backbone interact. energy: 1.993 local terms energy: -158.054063 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -569.241431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.347512 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.000 local terms energy: -142.999803 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.470 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: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -580.110020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923255 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.000 local terms energy: -151.857931 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -565.034001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277499 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.282 local terms energy: -148.507494 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -505.803417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.803417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.287412 (E_RNA) where: Base-Base interactions energy: -376.523 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.130 local terms energy: -131.696629 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -538.369203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.369203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058799 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.001 local terms energy: -135.526791 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -600.137345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394944 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.547380 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -604.514504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.514504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680229 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.003 local terms energy: -169.890847 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -589.820650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469692 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.001 local terms energy: -152.792253 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.842 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.240776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647773 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.166 local terms energy: -157.550130 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -574.178004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435940 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.099310 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -564.026993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.473787 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.003 local terms energy: -144.278223 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -565.718044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.718044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036192 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.001 local terms energy: -144.610064 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -564.002978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168420 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.154 local terms energy: -149.325803 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -46.304 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -521.002761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.696858 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.008 local terms energy: -124.773852 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -46.514 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -537.605818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.605818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996858 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.003 local terms energy: -127.281681 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -46.083 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -610.273877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.273877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.377938 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.002 local terms energy: -167.444144 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -594.834564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077505 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.283 local terms energy: -154.648912 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -595.606333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771204 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.001 local terms energy: -161.063750 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.599028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654274 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.055 local terms energy: -157.433338 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -574.835313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210767 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -146.555547 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.620 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -570.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351113 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.830 local terms energy: -146.761267 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -560.621572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.856534 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.004 local terms energy: -138.412285 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -551.001843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377289 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.005 local terms energy: -133.984801 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.143 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -536.874878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.874878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469791 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.019 local terms energy: -131.756942 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -517.713281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.713281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.271543 (E_RNA) where: Base-Base interactions energy: -394.403 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.014 local terms energy: -124.792262 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -604.796531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.012811 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.000 local terms energy: -163.535120 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -596.967177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381061 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.000 local terms energy: -164.513223 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -49.503 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -590.109003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175132 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.382 local terms energy: -152.442882 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -584.779643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318577 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.491 local terms energy: -155.347268 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -581.511629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211724 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -153.649574 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.350 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -564.589535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.589535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794269 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.003 local terms energy: -134.164217 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -48.697 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -577.453472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.453472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779174 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.004 local terms energy: -154.170859 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -546.822688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.177801 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.035 local terms energy: -136.614620 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -48.998 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -545.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886329 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.003 local terms energy: -140.461503 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.669 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -515.276624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218274 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.005 local terms energy: -128.755206 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -42.304 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -601.638546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.791090 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -165.917063 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -606.734312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.734312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972249 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.001 local terms energy: -173.462966 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.865 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -588.033344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187754 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.240 local terms energy: -152.724682 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -590.705685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262739 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.006 local terms energy: -160.389245 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -575.064097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.220708 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.010 local terms energy: -147.317703 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.438 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -588.076120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184210 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.123 local terms energy: -154.522623 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.872 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -568.381299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.966307 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.001 local terms energy: -150.274793 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -570.846729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475871 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.002 local terms energy: -151.824739 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.935 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -550.927325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663635 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.012 local terms energy: -138.328514 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -47.272 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -523.242321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.242321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902445 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.001 local terms energy: -135.367837 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -605.533837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.881017 (E_RNA) where: Base-Base interactions energy: -444.985 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.003 local terms energy: -160.892953 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -598.336857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407640 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.000 local terms energy: -161.167068 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -48.179 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: 393 Temperature: 1.000000 Total energy: -593.968584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382591 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.002 local terms energy: -154.766835 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -589.682840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.998012 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.000 local terms energy: -157.965870 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.267243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342104 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.010 local terms energy: -146.989599 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.170 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -577.915345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430494 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.004 local terms energy: -147.747405 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -565.657134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048432 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.049 local terms energy: -149.450878 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -559.124934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.625487 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.001 local terms energy: -146.978173 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -553.710941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643263 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.004 local terms energy: -128.023769 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -528.774783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.187209 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.002 local terms energy: -129.068295 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.152 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -606.953467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.260248 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.002 local terms energy: -167.704865 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -602.827592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.827592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941403 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.000 local terms energy: -162.120821 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.373 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: 394 Temperature: 1.000000 Total energy: -590.176821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515047 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.001 local terms energy: -154.188201 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -589.104642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254601 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.005 local terms energy: -155.945134 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.724 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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -579.874446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116694 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -154.648400 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.726 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: 394 Temperature: 1.150000 Total energy: -565.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026186 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.290 local terms energy: -146.175486 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -577.359738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635670 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.001 local terms energy: -143.928470 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -564.169027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409795 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.239 local terms energy: -145.205968 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -550.788049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.788049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946344 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.001 local terms energy: -132.428295 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -49.338 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -539.217510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040660 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.439 local terms energy: -135.867614 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -46.736 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.177889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202623 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.003 local terms energy: -164.028035 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.866527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068806 (E_RNA) where: Base-Base interactions energy: -449.946 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.004 local terms energy: -153.024263 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.728853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020571 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.002 local terms energy: -157.990827 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -606.586929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900081 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.001 local terms energy: -165.876478 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -587.008850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870981 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -166.909303 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.717 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -566.284257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503643 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.003 local terms energy: -140.551385 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -47.535 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -553.805737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363229 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.001 local terms energy: -133.658305 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.832 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.938527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488695 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.052 local terms energy: -149.453560 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -559.660387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.971348 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.478 local terms energy: -140.567574 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.971 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -533.399128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.399128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.923454 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.247 local terms energy: -132.884008 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -608.256381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376745 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.006 local terms energy: -174.652173 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -599.357044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822982 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.005 local terms energy: -163.734693 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.444383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657635 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.001 local terms energy: -149.982984 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -576.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481071 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.086 local terms energy: -156.672516 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -48.813 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -590.424894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657490 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.493487 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -578.282235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659954 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.001 local terms energy: -151.412910 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.030 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: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -574.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395152 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.489 local terms energy: -145.790582 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.408 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -548.490746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.921890 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.017 local terms energy: -137.469200 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -546.067164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.389783 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.042 local terms energy: -137.300373 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -44.266 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -540.139174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690808 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.001 local terms energy: -129.095056 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -42.910 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -599.767535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832858 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.004 local terms energy: -154.952556 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -602.282933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802384 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.075 local terms energy: -156.298995 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.873 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.670419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982860 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.001 local terms energy: -156.594632 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -586.954491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234192 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.172 local terms energy: -153.242392 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.280 (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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -577.589710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888663 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.002 local terms energy: -147.733949 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -582.083377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.083377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310827 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.000 local terms energy: -156.611470 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.664 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -569.206180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573830 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.001 local terms energy: -143.915834 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.368 (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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -546.681311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.681311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527641 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.369 local terms energy: -142.054671 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -545.762938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.762938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367950 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.505 local terms energy: -125.861473 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.198 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -545.260928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.260928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.169013 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.003 local terms energy: -142.061443 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -50.593 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: 398 Temperature: 0.900000 Total energy: -610.165258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.165258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.292234 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.046 local terms energy: -170.531715 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -591.586733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898329 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.005 local terms energy: -159.049477 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.127 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: 398 Temperature: 1.000000 Total energy: -590.348232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548299 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.005 local terms energy: -156.173189 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -585.928095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080468 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.010 local terms energy: -144.006884 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -572.471330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863495 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.015 local terms energy: -159.310008 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -562.942001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.351902 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -146.927824 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.855 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -569.563794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899014 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.003 local terms energy: -141.966662 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -567.120261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.340340 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.003 local terms energy: -143.077092 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.615 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -565.593611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646187 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.570 local terms energy: -149.291129 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -529.705052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294521 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.241 local terms energy: -132.334340 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.145547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603167 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.001 local terms energy: -165.694081 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.698 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.466370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753289 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -169.045 Base-Backbone interact. energy: 0.403 local terms energy: -167.105743 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -48.756 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -593.046221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317358 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.001 local terms energy: -157.772381 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -588.928450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241297 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.000 local terms energy: -153.512698 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -47.422 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -574.716784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.716784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240729 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.291 local terms energy: -152.761382 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.283 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -566.538680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.538680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215632 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.315 local terms energy: -150.349210 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.239 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -554.308726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436549 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -156.596 Base-Backbone interact. energy: 2.416 local terms energy: -134.762303 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -46.268 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -558.794821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125610 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.012 local terms energy: -132.324572 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -49.280 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -550.844741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.844741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705998 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.009 local terms energy: -147.679295 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -47.553 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -541.544540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057629 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.157 local terms energy: -133.610318 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -46.969 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -603.479134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794182 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.006 local terms energy: -165.583947 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -598.027220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324283 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.076 local terms energy: -165.656802 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -589.952469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.450026 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.002 local terms energy: -166.933549 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -589.365117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579449 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.001 local terms energy: -153.446714 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -576.976962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213531 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.007 local terms energy: -161.135974 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -573.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066213 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.002 local terms energy: -147.631656 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -563.711860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138735 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.301 local terms energy: -152.789319 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.747 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -559.055843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586513 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.017 local terms energy: -143.348893 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -46.282 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: 400 Temperature: 1.300000 Total energy: -541.214450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.214450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483652 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.002 local terms energy: -133.715272 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -530.798500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239919 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.001 local terms energy: -132.426833 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.119972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541549 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.002 local terms energy: -172.378358 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.595 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -593.980927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206222 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.001 local terms energy: -157.578028 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -597.970648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445526 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -166.724 Base-Backbone interact. energy: 0.496 local terms energy: -163.023351 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -595.245993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470344 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.164 local terms energy: -163.549267 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -50.126 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: 401 Temperature: 1.100000 Total energy: -562.155035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516925 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.255 local terms energy: -143.438781 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -47.024 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -572.120932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546344 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.239 local terms energy: -147.380229 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -49.083 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757119 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.001 local terms energy: -151.615682 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -543.063437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414303 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.003 local terms energy: -138.113897 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -557.068625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463183 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -167.446 Base-Backbone interact. energy: 0.004 local terms energy: -141.215016 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -531.942976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.942976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.385577 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -149.441 Base-Backbone interact. energy: 0.174 local terms energy: -138.494630 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -43.623 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.027874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.027874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201155 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.161 local terms energy: -160.476546 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -596.015642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340341 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.047 local terms energy: -165.753548 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -594.594983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825811 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -166.446 Base-Backbone interact. energy: 0.045 local terms energy: -163.682670 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.920 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.436905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920438 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.044 local terms energy: -154.953441 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.551747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858185 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.002 local terms energy: -154.343841 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -548.490053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961482 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.083 local terms energy: -135.492642 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -47.093 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -565.737340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850539 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.280 local terms energy: -143.257210 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.006 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -546.251046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.251046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883565 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.334 local terms energy: -128.622617 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -47.124 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -552.267713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930679 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -156.501 Base-Backbone interact. energy: 0.158 local terms energy: -139.509701 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -46.691 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -548.004412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.004412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591105 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.001 local terms energy: -135.467817 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -49.929 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -613.979040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.979040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287966 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.000 local terms energy: -166.755235 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.570914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.320366 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -171.202 Base-Backbone interact. energy: 0.579 local terms energy: -168.316604 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -599.205325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696087 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.001 local terms energy: -161.279712 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -601.375042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.375042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432201 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.003 local terms energy: -162.045905 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.987527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193348 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.042 local terms energy: -152.597928 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -577.336227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628903 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.002 local terms energy: -152.094952 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.001 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: 403 Temperature: 1.200000 Total energy: -551.018293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173410 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.009 local terms energy: -143.200361 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -562.579665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879696 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -158.911 Base-Backbone interact. energy: 0.067 local terms energy: -155.429233 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.156 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -539.898324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399362 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.009 local terms energy: -140.610428 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -46.476 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -555.333889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.801203 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.141 local terms energy: -138.523682 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -47.015 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.048383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.048383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.462660 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.001 local terms energy: -164.317781 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -598.695695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004729 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.003 local terms energy: -162.416703 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -598.988585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004558 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.156 local terms energy: -163.490219 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -585.094235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.797825 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.000 local terms energy: -167.660794 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -580.099954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363068 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.239 local terms energy: -147.995824 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -572.338673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580055 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.240 local terms energy: -153.029058 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -541.213479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.213479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578806 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.007 local terms energy: -141.891185 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -570.007376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208427 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.042 local terms energy: -143.674905 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -548.788740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039452 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.008 local terms energy: -130.374508 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.496 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: 404 Temperature: 1.350000 Total energy: -540.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718370 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.002 local terms energy: -134.686670 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -611.069440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.069440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229692 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.000 local terms energy: -168.780447 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.221883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287988 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -167.926 Base-Backbone interact. energy: 1.487 local terms energy: -160.868123 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -602.535639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627774 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.003 local terms energy: -161.836743 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -592.141357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208522 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.002 local terms energy: -155.661996 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -576.674490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151775 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -168.452 Base-Backbone interact. energy: 0.427 local terms energy: -149.581918 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -573.166223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777937 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.001 local terms energy: -149.457391 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.927002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324633 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.285 local terms energy: -138.246877 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -562.379112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805508 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.001 local terms energy: -149.295801 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -546.179543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.179543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523580 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.239 local terms energy: -148.444995 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -48.917 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -540.951665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583382 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.019 local terms energy: -131.789179 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -46.280 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -601.880873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423244 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -163.903 Base-Backbone interact. energy: 1.854 local terms energy: -170.525925 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -607.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.232739 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.291 local terms energy: -168.390536 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -598.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438165 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.002 local terms energy: -158.255162 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.181 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -589.959334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138236 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.000 local terms energy: -156.742928 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.581 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.893765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005080 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.239 local terms energy: -141.233767 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -566.969576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348238 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.005 local terms energy: -150.073078 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.977 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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -527.916098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.916098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.629984 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.321 local terms energy: -121.998209 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -553.847781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518142 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.004 local terms energy: -147.922868 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -553.586014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.586014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518421 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.630 local terms energy: -134.946507 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -545.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202985 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.637 local terms energy: -151.390415 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.714 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524847 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.487 local terms energy: -168.155178 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.152 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: 407 Temperature: 0.950000 Total energy: -595.619202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976036 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.002 local terms energy: -155.139051 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -586.784962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701636 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.156 local terms energy: -153.163263 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.449014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514536 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.001 local terms energy: -153.899575 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -586.476506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693805 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.001 local terms energy: -159.820011 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.631714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775997 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.012 local terms energy: -146.689677 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.336 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -538.280374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.280374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150110 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.013 local terms energy: -134.607256 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -558.932212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380348 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.001 local terms energy: -141.863492 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -558.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513636 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.395 local terms energy: -139.638780 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -537.279704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343561 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.007 local terms energy: -143.618051 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -44.082 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.325830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469201 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.553880 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.143 (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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -599.045652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143286 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.008 local terms energy: -158.879917 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -593.606602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.816824 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.002 local terms energy: -161.605739 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -586.524558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728750 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.001 local terms energy: -151.137364 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -49.047 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -585.680356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021836 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.000 local terms energy: -153.516926 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -50.783 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -567.513301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266908 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.002 local terms energy: -142.032534 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -578.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982867 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.633 local terms energy: -144.130654 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -47.225 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -533.458864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.458864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859796 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.259 local terms energy: -120.669696 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -43.569 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -551.134908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367031 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.001 local terms energy: -134.456126 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.250 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -530.914238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.914238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600360 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.002 local terms energy: -130.599407 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -46.428 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -609.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114475 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.002 local terms energy: -166.839599 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.003 (S_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: 409 Temperature: 0.950000 Total energy: -604.945341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144006 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.000 local terms energy: -169.321126 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -588.075006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331683 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.005 local terms energy: -158.080346 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.866548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365469 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.001 local terms energy: -154.141990 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -578.516536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897471 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -145.149213 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -49.197 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -578.380487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715193 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -146.953024 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.970 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -563.212908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.212908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841028 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.126 local terms energy: -141.781982 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -553.836431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155608 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.005 local terms energy: -131.943155 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -47.960 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -542.694923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.694923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239445 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.038 local terms energy: -145.342136 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -47.572 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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -537.291103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886696 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.054 local terms energy: -135.812868 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -47.438 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -608.460050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.460050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713936 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.280 local terms energy: -163.728132 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -599.507145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752456 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.000 local terms energy: -156.215612 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -592.580677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.580677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774816 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.404 local terms energy: -163.139185 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -595.884686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170867 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.132 local terms energy: -158.566810 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.076364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210213 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.168 local terms energy: -154.371664 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.708 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -566.998754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.391893 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.126 local terms energy: -155.735068 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.466 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: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -563.792345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313229 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.003 local terms energy: -140.802176 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -46.713 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -558.200898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897434 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.001 local terms energy: -142.762620 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -46.882 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -538.860721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.860721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.533358 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.065 local terms energy: -147.006413 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -45.470 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -538.989446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.415704 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.004 local terms energy: -137.267292 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -607.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099984 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.764 local terms energy: -166.286007 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.798 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: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.809695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169350 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.212 local terms energy: -169.111646 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.925 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: 411 Temperature: 1.000000 Total energy: -597.786748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.786748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.392953 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.004 local terms energy: -164.835181 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -572.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885115 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.015 local terms energy: -152.679871 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -576.883839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289442 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.967 local terms energy: -147.362008 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -565.698076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886348 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -158.169 Base-Backbone interact. energy: 0.131 local terms energy: -150.508515 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -549.145551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824219 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.025 local terms energy: -138.521559 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -48.792 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -544.579263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.579263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.033360 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -154.939 Base-Backbone interact. energy: 0.114 local terms energy: -135.841584 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -46.668 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: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.383627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496211 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.728 local terms energy: -143.420530 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -542.851928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298201 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.001 local terms energy: -138.343590 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.307752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863261 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.001 local terms energy: -167.253009 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.363723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.363723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485771 (E_RNA) where: Base-Base interactions energy: -449.605 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.001 local terms energy: -157.969323 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.122 (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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -591.236317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461410 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.577 local terms energy: -155.765162 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -591.669612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029674 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -164.784 Base-Backbone interact. energy: 0.421 local terms energy: -159.548261 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -575.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673791 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.138 local terms energy: -157.856054 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.386 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -572.814677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063825 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.000 local terms energy: -145.443572 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -50.055 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -550.820192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.820192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089280 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.023 local terms energy: -145.380413 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -554.705862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158247 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.001 local terms energy: -139.249776 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -550.380516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.593693 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.001 local terms energy: -135.668389 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -546.482306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627871 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.000 local terms energy: -148.077691 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.581 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.719047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.719047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.857717 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.001 local terms energy: -166.678311 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -602.066240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.174595 (E_RNA) where: Base-Base interactions energy: -442.619 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.123 local terms energy: -159.432413 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.851 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: 413 Temperature: 1.000000 Total energy: -584.681911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892569 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.575 local terms energy: -155.245738 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -585.355018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602742 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.006 local terms energy: -148.892853 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -577.945127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519401 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.220 local terms energy: -159.501043 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -564.499187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.343087 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.003 local terms energy: -140.295750 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -562.247929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522260 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.462 local terms energy: -152.418899 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -48.939 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -542.423875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.423875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.771249 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.048 local terms energy: -125.039959 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -553.418470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.418470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721623 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -160.987 Base-Backbone interact. energy: 1.005 local terms energy: -133.589125 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -48.280 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: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -554.970771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569016 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.375 local terms energy: -145.547454 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -46.581 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.435016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.435016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536837 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.286 local terms energy: -170.407036 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -605.996129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129624 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.009 local terms energy: -162.026104 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.845 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: 414 Temperature: 1.000000 Total energy: -596.483212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.483212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.697752 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.000 local terms energy: -156.941936 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.863 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -587.406028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549311 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.015 local terms energy: -161.127107 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.819958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160292 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.001 local terms energy: -159.374500 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.454180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.643859 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.006 local terms energy: -147.257241 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -553.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452934 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.164 local terms energy: -129.416225 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -548.317279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583753 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.007 local terms energy: -134.932753 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.726 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -549.214163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419912 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.087 local terms energy: -145.328297 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -560.410783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976724 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.001 local terms energy: -147.184973 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -610.586975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.586975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608241 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.122 local terms energy: -169.297639 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.486 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -602.590364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.590364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782004 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -159.788659 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -594.468743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695876 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.004 local terms energy: -159.748040 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.890 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -595.919541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201105 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.002 local terms energy: -151.030955 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.494633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632030 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.171 local terms energy: -163.678666 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.442 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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -559.452268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977056 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.012 local terms energy: -148.079318 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -569.576024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.970353 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.240 local terms energy: -151.684143 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.963 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: 415 Temperature: 1.250000 Total energy: -557.597366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819242 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.016 local terms energy: -142.075939 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -45.874 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -565.661543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148543 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -157.677 Base-Backbone interact. energy: 1.204 local terms energy: -153.066624 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.463 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -551.537289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.051908 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -161.123 Base-Backbone interact. energy: 2.946 local terms energy: -145.748712 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -610.745767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.745767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825924 (E_RNA) where: Base-Base interactions energy: -447.270 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.001 local terms energy: -163.554178 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -597.312280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368732 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.001 local terms energy: -157.391786 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.035163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355622 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.290 local terms energy: -160.305223 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.735 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -597.257514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689700 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.003 local terms energy: -159.286908 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.810 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: 416 Temperature: 1.100000 Total energy: -571.941615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112406 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.008 local terms energy: -147.426425 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -45.977 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -571.360116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196480 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.005 local terms energy: -149.233305 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -570.446344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627942 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.003 local terms energy: -153.167662 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.754 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -554.599589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.599589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.060474 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.006 local terms energy: -147.956554 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -559.529919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800559 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.005 local terms energy: -135.065172 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -49.322 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -551.141571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872399 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.553 local terms energy: -145.494576 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.712408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876288 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -165.343420 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -608.760450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.015018 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.174 local terms energy: -170.695733 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -593.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.946702 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.001 local terms energy: -165.561723 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -47.638 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: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -569.737566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981089 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.001 local terms energy: -151.228674 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -579.781962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.715655 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.006 local terms energy: -150.819113 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.542 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -588.114607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.114607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493844 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.005 local terms energy: -157.250927 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.710 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -563.655929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.655929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.924089 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.113 local terms energy: -141.059306 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -545.798966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.798966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322412 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.001 local terms energy: -148.121736 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -45.055 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -557.999251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392114 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.001 local terms energy: -148.142223 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.449 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -558.586521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.586521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217398 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -136.351935 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -48.822 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.584243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.584243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768824 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.003 local terms energy: -169.271130 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -597.191224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498344 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.001 local terms energy: -154.920146 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601057 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.006 local terms energy: -161.331153 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916377 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.004 local terms energy: -157.967670 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -578.376159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.587835 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.000 local terms energy: -160.805821 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -567.433931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.433931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840601 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.001 local terms energy: -153.150777 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -579.235268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591390 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.243 local terms energy: -151.830081 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -542.317779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.815697 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.045 local terms energy: -133.245615 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -554.123959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842209 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.001 local terms energy: -156.451887 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -539.139667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594873 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.005 local terms energy: -151.304325 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.090742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.275068 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.051 local terms energy: -169.741879 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -589.577930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.577930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798642 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.611 local terms energy: -152.954328 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -597.035272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.301536 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.867746 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -598.830405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054500 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.118 local terms energy: -164.849751 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -585.681452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853790 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.005 local terms energy: -153.807499 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.440 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -575.969601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138677 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.002 local terms energy: -152.027582 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.668 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -569.684977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920652 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.026 local terms energy: -145.936901 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -50.083 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -550.598641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925423 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.002 local terms energy: -143.373730 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -46.172 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -561.507970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595592 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.011 local terms energy: -139.724381 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.793 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -539.600158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.600158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258450 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.010 local terms energy: -137.839051 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.125271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.381180 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.019 local terms energy: -173.041954 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -51.363 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: 420 Temperature: 0.950000 Total energy: -602.879577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104893 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.243 local terms energy: -165.257906 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -600.348105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688128 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.047805 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -590.084915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305074 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.003 local terms energy: -154.715048 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -582.236144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783729 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.332 local terms energy: -148.978659 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -573.524898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.524898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977541 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.013 local terms energy: -155.214839 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -568.830002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465043 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.001 local terms energy: -152.712631 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -546.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.249326 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.002 local terms energy: -130.558056 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -47.279 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -558.244940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.244940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983080 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.045 local terms energy: -146.238248 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -46.389 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -553.074260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.074260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.370050 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.340 local terms energy: -153.170537 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.475750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.475750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.408185 (E_RNA) where: Base-Base interactions energy: -446.157 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.001 local terms energy: -162.855665 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.215941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372733 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.005 local terms energy: -162.926501 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -597.593400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657641 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.000 local terms energy: -159.779989 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -594.807052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044908 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.632 local terms energy: -155.270877 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.511399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605873 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.002 local terms energy: -149.150391 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.360 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -578.871307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304233 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.002 local terms energy: -158.681616 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.152737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467185 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.001 local terms energy: -140.448173 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -542.303793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482245 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.554 local terms energy: -127.278204 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -45.867 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -554.637086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.637086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.060908 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.732 local terms energy: -142.285082 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -542.938613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482583 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.007 local terms energy: -135.271103 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.364 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -600.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086500 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.244 local terms energy: -165.529776 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -609.619798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752704 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.001 local terms energy: -163.048740 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.715947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.715947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799175 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.006 local terms energy: -162.102745 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -51.215 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -588.749509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827245 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.009 local terms energy: -158.146254 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -584.705031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964728 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.001 local terms energy: -153.697884 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -49.895 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: 422 Temperature: 1.150000 Total energy: -583.320758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616912 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.011 local terms energy: -164.461312 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.304068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.636862 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -162.060 Base-Backbone interact. energy: 1.694 local terms energy: -153.919078 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -551.241236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844330 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.001 local terms energy: -145.454202 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -549.156498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.257744 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.042 local terms energy: -134.090436 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -549.820416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965394 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.001 local terms energy: -138.436596 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.050741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.226264 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.003 local terms energy: -169.224910 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -52.209 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -601.707534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804840 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.001 local terms energy: -165.701645 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -603.086580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345898 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.003 local terms energy: -164.204056 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -51.148 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: 423 Temperature: 1.050000 Total energy: -590.554226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724384 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.001 local terms energy: -160.025781 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.131 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: 423 Temperature: 1.100000 Total energy: -577.402073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590339 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.000 local terms energy: -158.981394 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.072 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -567.532922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.731580 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.158 local terms energy: -144.887741 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -558.148244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520112 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.001 local terms energy: -138.538225 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.229868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657259 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.002 local terms energy: -132.417739 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.597 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -542.741574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034003 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.046 local terms energy: -131.187293 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -48.553 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -529.381111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846826 (E_RNA) where: Base-Base interactions energy: -404.026 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.545 local terms energy: -125.276045 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -609.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540824 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.123 local terms energy: -170.319002 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -599.953795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419397 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -168.205 Base-Backbone interact. energy: 0.360 local terms energy: -160.272220 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -601.503851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894812 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.002 local terms energy: -159.999360 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -49.037 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -603.269577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671765 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -166.707652 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.652652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.077061 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.011 local terms energy: -144.364859 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -572.354511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.733193 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.010 local terms energy: -154.312144 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.810 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -576.184845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506602 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -152.746085 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -551.668307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774071 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.001 local terms energy: -126.978210 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -47.035 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -545.929916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.929916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088488 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.161 local terms energy: -127.979593 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.360 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -542.893590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.959273 (E_RNA) where: Base-Base interactions energy: -401.526 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.397 local terms energy: -142.035622 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.279857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501983 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.239 local terms energy: -162.335237 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -606.780195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291071 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.000 local terms energy: -164.685804 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -51.828 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -597.028468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380033 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.043 local terms energy: -158.231992 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -583.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843754 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.012 local terms energy: -155.184391 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.081 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -566.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599306 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -139.728354 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.956 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: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.871907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302871 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.004 local terms energy: -158.032571 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -582.651774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936379 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.041 local terms energy: -157.560808 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.204 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -552.755797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010020 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.002 local terms energy: -140.216068 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -47.800 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -536.908991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.858423 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.023 local terms energy: -135.332296 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -545.332134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.332134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495980 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.006 local terms energy: -127.390561 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -615.747580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.747580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.828194 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.006 local terms energy: -169.266975 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.638989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739632 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.001 local terms energy: -155.411301 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.842 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.187698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.187698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439214 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.001 local terms energy: -158.812730 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -589.225963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448770 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.361 local terms energy: -160.880461 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.838 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: 426 Temperature: 1.100000 Total energy: -581.587057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669454 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.001 local terms energy: -147.163974 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -574.879567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142829 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -162.886 Base-Backbone interact. energy: 0.509 local terms energy: -156.679552 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -564.146360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.146360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381113 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.005 local terms energy: -143.796745 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -557.926415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335238 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.001 local terms energy: -151.331193 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -554.774933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025868 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.290 local terms energy: -133.510522 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -540.522240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762766 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.008 local terms energy: -128.246192 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -45.293 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.559571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839051 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.128 local terms energy: -165.471533 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.796675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.796675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.313237 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.000 local terms energy: -168.244663 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.311915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.311915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374453 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.004 local terms energy: -159.725771 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -589.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410322 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.002 local terms energy: -156.469015 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -590.028408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357817 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.001 local terms energy: -152.217957 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -567.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299777 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.244 local terms energy: -151.437092 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -564.612348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.612348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783445 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.100 local terms energy: -145.388338 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -564.412628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.936709 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.295 local terms energy: -146.950958 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -556.233513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.535848 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.002 local terms energy: -142.978678 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -529.640702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.640702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984406 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.127 local terms energy: -118.975392 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -46.735 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.463472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.538539 (E_RNA) where: Base-Base interactions energy: -452.209 where: short stacking energy: -174.605 Base-Backbone interact. energy: -0.003 local terms energy: -155.327052 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.213132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369019 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.301240 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.270 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -593.252878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411779 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.004 local terms energy: -155.970997 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -583.553448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936973 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.003 local terms energy: -153.018276 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.790234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153945 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.166 local terms energy: -160.404226 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.783 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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -582.528756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678135 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.043 local terms energy: -158.340900 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -571.291593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541308 (E_RNA) where: Base-Base interactions energy: -415.177 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.016 local terms energy: -156.348770 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.287 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -576.723669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.723669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094002 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.002 local terms energy: -150.041916 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -555.168706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520635 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.124 local terms energy: -138.547276 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -46.701 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -529.190756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.190756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911690 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.000 local terms energy: -132.585649 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -46.905 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -614.539110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.539110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.928101 (E_RNA) where: Base-Base interactions energy: -449.653 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.000 local terms energy: -165.274508 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -611.651250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.044011 (E_RNA) where: Base-Base interactions energy: -441.208 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.015 local terms energy: -170.820867 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.131 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: 429 Temperature: 1.000000 Total energy: -594.107650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196146 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.001 local terms energy: -158.910388 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -575.614035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.614035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007035 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.002 local terms energy: -155.631895 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -572.785484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890425 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.487 local terms energy: -144.836348 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -566.928611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.928611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164153 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.290 local terms energy: -148.576415 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -50.882 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -572.378487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633691 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.005 local terms energy: -149.680542 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -559.504074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223352 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.123 local terms energy: -142.237267 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.088 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -540.850928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203884 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.337 local terms energy: -140.766900 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -533.677467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.677467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296377 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.001 local terms energy: -134.340103 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -611.876347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.876347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135359 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -164.858981 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.743 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -606.258890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412370 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.021 local terms energy: -164.905671 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -52.387 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -599.337184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579512 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.006 local terms energy: -160.386436 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.098 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -589.188862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310960 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.007 local terms energy: -157.315598 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -586.484345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607793 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.076 local terms energy: -151.773900 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -565.885679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492519 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -166.427 Base-Backbone interact. energy: 1.642 local terms energy: -146.960184 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -577.002286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256820 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.123 local terms energy: -147.856003 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -561.824220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338236 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.149 local terms energy: -142.397346 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -552.996166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413246 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.361 local terms energy: -139.302865 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -521.238028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.238028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915634 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.605 local terms energy: -129.861038 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -610.566233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049573 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -175.111181 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -51.716 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -600.041528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193614 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.281 local terms energy: -167.007927 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -597.246348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.246348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772491 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.123 local terms energy: -160.456797 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -597.041860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073625 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.043 local terms energy: -169.737508 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -582.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536335 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.007 local terms energy: -150.918940 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -575.461276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043261 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.001 local terms energy: -143.546122 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -561.257831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.257831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674585 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.005 local terms energy: -147.239105 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -553.587320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908947 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.002 local terms energy: -137.792892 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -547.163222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.408663 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.000 local terms energy: -137.977130 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -511.169651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605246 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.344 local terms energy: -109.597921 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -40.381 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -610.511941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.569548 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.000 local terms energy: -164.813210 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -604.083491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315790 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.403 local terms energy: -165.574188 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -600.712476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007024 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.240 local terms energy: -166.484443 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -586.248944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.248944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506425 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.000 local terms energy: -159.687122 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -583.020938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126401 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.003 local terms energy: -157.241808 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -576.470887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.848186 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.000 local terms energy: -155.768355 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.796 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -559.445477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.445477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.838924 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.009 local terms energy: -148.271330 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -553.602994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923553 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.255 local terms energy: -149.152545 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -535.710526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.710526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111312 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.003 local terms energy: -126.387247 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -45.234 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -553.318916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975198 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.002 local terms energy: -134.001223 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.833 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -613.020388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.020388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426064 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.000 local terms energy: -175.340647 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -597.496832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853757 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.001 local terms energy: -152.916696 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.876 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: 433 Temperature: 1.000000 Total energy: -596.391255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825379 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.003 local terms energy: -154.317049 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -49.364 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -591.786160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.032646 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.294 local terms energy: -162.677299 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -582.150616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990939 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.588 local terms energy: -161.597709 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -568.465202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778694 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.002 local terms energy: -140.369788 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.313 (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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -571.504092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.504092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808437 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.005 local terms energy: -152.831024 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.531 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -559.572933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.572933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.210513 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.163 local terms energy: -147.698368 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.638 (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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -546.255089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.255089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.575741 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -153.851 Base-Backbone interact. energy: 1.339 local terms energy: -143.796557 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -48.294 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -550.802069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.802069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342693 (E_RNA) where: Base-Base interactions energy: -407.626 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.189 local terms energy: -143.528272 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -47.956 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.433260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.566454 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.000 local terms energy: -172.734070 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -52.174 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -597.557882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716582 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.001 local terms energy: -155.381058 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -604.226615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.522310 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.000 local terms energy: -163.647006 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.219 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -601.549641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.632705 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -162.668300 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -573.351360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065016 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.588 local terms energy: -155.258610 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -564.567693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.567693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078475 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.003 local terms energy: -145.479957 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -563.378101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655901 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.584 local terms energy: -141.828935 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -548.614985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383741 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.006 local terms energy: -144.950170 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -553.211366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.211366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770926 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.001 local terms energy: -142.958704 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.715 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -533.171900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.171900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755268 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.035 local terms energy: -130.272787 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -599.922826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072494 (E_RNA) where: Base-Base interactions energy: -444.540 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.000 local terms energy: -155.531630 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.816137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.816137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057973 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.003 local terms energy: -166.338233 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -594.370293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541028 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.002 local terms energy: -163.553079 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.171 (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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -580.485434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537973 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.813 local terms energy: -148.086845 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -576.655274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990746 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.001 local terms energy: -146.489849 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -565.293918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.744213 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.295 local terms energy: -140.311279 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -561.648276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463013 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.086 local terms energy: -147.450713 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -47.611 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -566.420303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810689 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.006 local terms energy: -153.556059 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -49.326 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -561.780510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316565 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.032 local terms energy: -143.043441 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -545.100974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557001 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.916 local terms energy: -130.578314 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.270 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -609.651324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.651324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678343 (E_RNA) where: Base-Base interactions energy: -449.089 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.156 local terms energy: -160.433162 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.225429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482244 (E_RNA) where: Base-Base interactions energy: -447.851 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.630561 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.027 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -591.376301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186713 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.000 local terms energy: -156.210754 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -580.897581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221079 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.001 local terms energy: -152.540628 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.208 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -567.007795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.007795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164653 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.000 local terms energy: -149.910397 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.852 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: 436 Temperature: 1.150000 Total energy: -573.111233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696225 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -159.690 Base-Backbone interact. energy: 1.276 local terms energy: -152.483820 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -566.677594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976750 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.005 local terms energy: -155.230171 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.418 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: 436 Temperature: 1.250000 Total energy: -553.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850095 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.003 local terms energy: -140.714077 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -549.812921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.812921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206917 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.002 local terms energy: -139.241495 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -47.643 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: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -543.735260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.159242 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.631 local terms energy: -134.145495 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.604 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.597501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.597501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076607 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -169.933 Base-Backbone interact. energy: 0.103 local terms energy: -169.445207 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.808 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -601.788334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970281 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.156 local terms energy: -167.536648 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.978 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -590.747640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.322804 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.001 local terms energy: -155.551066 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -587.155571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160727 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -154.910523 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -584.120913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.120913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536726 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.247 local terms energy: -159.323516 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -575.581527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854560 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.175 local terms energy: -140.313417 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -563.677681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844576 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.001 local terms energy: -150.114344 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -47.279 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -562.096358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.506163 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.042 local terms energy: -146.616414 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -556.537962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684697 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.001 local terms energy: -143.259622 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -46.300 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -536.920249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.359786 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.001 local terms energy: -141.367931 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -45.488 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -603.433443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892626 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.383 local terms energy: -160.016938 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -598.985610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078760 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.124 local terms energy: -164.578524 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.534 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: 438 Temperature: 1.000000 Total energy: -596.100237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311237 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.000 local terms energy: -163.919572 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.750 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.457385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935992 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.000 local terms energy: -157.666461 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -50.652 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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -585.643408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828458 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.002 local terms energy: -149.208471 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.789487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937595 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.058 local terms energy: -145.449020 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -572.289405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.501066 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.157 local terms energy: -163.336782 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -564.457339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568117 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.001 local terms energy: -144.702854 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -559.298110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933041 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.492 local terms energy: -148.597424 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.466 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -549.706427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862133 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.013 local terms energy: -138.528975 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.192 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.799840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230189 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.412 local terms energy: -170.640561 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -48.801 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.951764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.114913 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.001 local terms energy: -152.561527 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.423 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -601.887161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057065 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.002 local terms energy: -165.587523 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.886 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -589.002163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280946 (E_RNA) where: Base-Base interactions energy: -431.043 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.042 local terms energy: -158.196226 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -577.008132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250049 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -150.421045 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -573.726755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986590 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.014 local terms energy: -149.717543 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -569.107071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434638 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.002 local terms energy: -156.484520 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -555.658834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826296 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.006 local terms energy: -138.827537 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -551.516792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.516792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.018787 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -154.444 Base-Backbone interact. energy: 0.811 local terms energy: -145.579720 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -552.345247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495682 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.486 local terms energy: -141.185914 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.316858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.316858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429606 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.000 local terms energy: -168.268447 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -613.078306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.078306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.176095 (E_RNA) where: Base-Base interactions energy: -451.648 where: short stacking energy: -176.074 Base-Backbone interact. energy: -0.001 local terms energy: -161.527430 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -586.640564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.903670 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.652446 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -582.825558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065422 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.001 local terms energy: -149.967253 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.456 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -575.343987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.343987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615102 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.137 local terms energy: -151.495626 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -573.705469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012424 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.005 local terms energy: -148.983427 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -572.953216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.296495 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.000 local terms energy: -139.338461 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -552.191259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555642 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.004 local terms energy: -144.884550 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -47.029 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -547.812206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645499 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.001 local terms energy: -136.460678 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -546.604397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179659 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.001 local terms energy: -136.726900 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -49.640 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.784524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.784524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.853636 (E_RNA) where: Base-Base interactions energy: -448.634 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.002 local terms energy: -161.217919 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.924 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.303880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435747 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.002 local terms energy: -158.681502 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -49.069 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.692166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877254 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.789 local terms energy: -159.923676 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -585.371759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609536 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.003 local terms energy: -158.349627 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -581.350311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155814 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.001 local terms energy: -150.077834 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -574.836198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278097 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.001 local terms energy: -154.482215 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -571.521164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953684 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.010 local terms energy: -157.705472 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -557.748582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048755 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.001 local terms energy: -138.018288 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -47.758 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -533.555895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.555895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.376899 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.188 local terms energy: -130.105605 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -49.356 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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -544.026797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.026797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363605 (E_RNA) where: Base-Base interactions energy: -414.252 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.500 local terms energy: -129.611578 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.927692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231242 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.001 local terms energy: -166.291837 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.379 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: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -599.011417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.011417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639379 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.000 local terms energy: -163.721052 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -593.243602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485801 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.002 local terms energy: -151.912000 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.078 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: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -587.061496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240426 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.154510 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.454906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932265 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.005 local terms energy: -152.440908 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -578.524414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.792059 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.123 local terms energy: -152.043529 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.881 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -569.169393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570546 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.001 local terms energy: -147.578796 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.320 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: 442 Temperature: 1.250000 Total energy: -556.644085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941559 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.002 local terms energy: -142.041994 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -521.378683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011119 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -156.592 Base-Backbone interact. energy: 1.432 local terms energy: -131.957508 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -541.770787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.770787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109996 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.046 local terms energy: -142.451976 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -49.559 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -599.591223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999182 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.589 local terms energy: -157.866533 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -592.387622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444265 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.001 local terms energy: -160.306503 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.746504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.746504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422670 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.002 local terms energy: -167.711087 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -584.000013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.000013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373989 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.002 local terms energy: -154.655084 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -51.948 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: 443 Temperature: 1.100000 Total energy: -585.412629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.412629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829736 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.383381 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -581.858680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065408 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.004 local terms energy: -156.366650 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.527 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -565.054899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.498682 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.004 local terms energy: -144.471902 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -47.551 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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -557.794496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133543 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.002 local terms energy: -138.225640 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.596 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -553.571839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.571839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702980 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.007 local terms energy: -137.483980 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -48.562 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -541.988977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.988977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546663 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -155.537 Base-Backbone interact. energy: 0.453 local terms energy: -130.589448 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -604.170378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227587 (E_RNA) where: Base-Base interactions energy: -445.514 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -158.712122 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.895 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -597.390018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.448694 (E_RNA) where: Base-Base interactions energy: -443.172 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.239 local terms energy: -154.038243 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.125305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549908 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.023 local terms energy: -155.152553 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -594.161165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512863 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.002 local terms energy: -158.820317 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.891 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -588.238740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705729 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.287 local terms energy: -160.961204 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -575.360094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556723 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.294 local terms energy: -142.429970 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -49.123 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -556.343082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.485222 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.030 local terms energy: -135.459732 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -46.569 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -552.532491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.532491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007078 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.246 local terms energy: -148.615210 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.822 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -559.512675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.512675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889227 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.158 local terms energy: -146.871249 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -550.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740715 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -138.248730 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.937 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -604.241067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.395980 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.003 local terms energy: -160.385432 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -48.788 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -588.063640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230092 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.001 local terms energy: -154.995904 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -595.367581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786897 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.000 local terms energy: -161.283260 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.074 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -593.689286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770518 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.002 local terms energy: -154.298170 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -577.778943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.778943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186044 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.218 local terms energy: -158.639624 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -575.417245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584965 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.003 local terms energy: -146.634951 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.212 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -583.113060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461881 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.212 local terms energy: -164.785273 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.540 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -562.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745901 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.157 local terms energy: -144.923116 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.339 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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -556.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876075 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.001 local terms energy: -138.096546 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.785 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -560.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.870495 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -159.877 Base-Backbone interact. energy: 0.935 local terms energy: -147.808255 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.719 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -597.621809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.621809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959184 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.005 local terms energy: -158.560697 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -610.559474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.559474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716970 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.045 local terms energy: -164.032696 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -595.553793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.893653 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.002 local terms energy: -162.414861 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -591.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314296 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.001 local terms energy: -154.427346 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -576.120817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.478252 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.242 local terms energy: -147.462891 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -49.584 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -571.475544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964206 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.002 local terms energy: -158.318516 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.038 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: 446 Temperature: 1.200000 Total energy: -558.705104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966195 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.042 local terms energy: -145.057800 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -566.005009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.005009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.117898 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.007 local terms energy: -139.833758 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.871 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: 446 Temperature: 1.300000 Total energy: -563.067769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355871 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -162.714 Base-Backbone interact. energy: 0.103 local terms energy: -145.996370 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.563 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -549.620278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961426 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.007 local terms energy: -147.421163 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.422840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.462550 (E_RNA) where: Base-Base interactions energy: -443.234 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.000 local terms energy: -161.391980 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.274960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583775 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.043 local terms energy: -167.443086 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -591.800771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031908 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.002 local terms energy: -162.183910 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -579.197665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737239 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.295 local terms energy: -158.362055 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.968 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.987888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239692 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.322 local terms energy: -154.314787 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.731 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: 447 Temperature: 1.150000 Total energy: -566.696581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493775 (E_RNA) where: Base-Base interactions energy: -417.218 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.000 local terms energy: -150.275442 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -568.918859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063812 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.001 local terms energy: -159.535081 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.748 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: 447 Temperature: 1.250000 Total energy: -558.947500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327388 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.002 local terms energy: -136.562724 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -543.907642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452822 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.240 local terms energy: -140.262651 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -44.955 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -549.318738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706662 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.575 local terms energy: -136.798746 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -47.880 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -611.480856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.480856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.607726 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.000 local terms energy: -170.461863 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -602.752888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.910458 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.173 local terms energy: -162.729529 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -591.100137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256229 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.004 local terms energy: -159.144679 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.810 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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -597.342293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550749 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.000 local terms energy: -165.746102 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -585.439533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.673222 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.000 local terms energy: -152.503450 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.853 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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -575.212045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010089 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.003 local terms energy: -155.183323 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.366 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -562.168095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505006 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.004 local terms energy: -149.715511 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -49.343 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: 448 Temperature: 1.250000 Total energy: -567.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685611 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.002 local terms energy: -149.255113 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.710 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -550.383682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677322 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.010 local terms energy: -137.828718 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -47.240 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -531.123460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.123460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.282382 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.004 local terms energy: -123.158486 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -43.599 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -614.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.041211 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.122 local terms energy: -170.532973 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -51.101 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -600.661382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874858 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -165.741697 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -49.258 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -597.108743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.108743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251472 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.280 local terms energy: -156.673390 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616068 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.006 local terms energy: -152.667978 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -578.853759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265343 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.002 local terms energy: -155.545330 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.261106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548889 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.001 local terms energy: -140.579039 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -571.937153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.937153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418676 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.004 local terms energy: -163.747989 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -547.884440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791578 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.002 local terms energy: -142.272641 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -555.291665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.591222 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.306 local terms energy: -141.848380 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.466 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -526.948648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.948648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504276 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.003 local terms energy: -124.331938 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.474687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.603824 (E_RNA) where: Base-Base interactions energy: -447.065 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.002 local terms energy: -160.536776 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -593.831663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039761 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.321 local terms energy: -160.229133 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -47.078 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -591.990611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529261 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.007 local terms energy: -161.378083 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -591.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687357 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.002 local terms energy: -157.448946 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -578.891561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816043 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.022 local terms energy: -159.745051 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -577.408004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.191896 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.006 local terms energy: -152.404954 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -563.326397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823527 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.004 local terms energy: -154.141928 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -562.485322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.485322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723351 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.575 local terms energy: -148.089467 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -539.275349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.516121 (E_RNA) where: Base-Base interactions energy: -408.787 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.003 local terms energy: -130.726108 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -529.619940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116288 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.001 local terms energy: -142.096607 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.386 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.508220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.669160 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.157 local terms energy: -167.796648 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.161 (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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -594.827658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156918 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.000 local terms energy: -165.176435 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.989 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -587.978364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444710 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.006 local terms energy: -151.258647 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -575.664988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861986 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.222 local terms energy: -147.693474 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -587.662003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923559 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.261071 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.823 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -575.327101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421983 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.294 local terms energy: -154.432453 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -558.434072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675506 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.912 local terms energy: -135.298839 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -560.554639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846603 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.010 local terms energy: -145.531024 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -537.189218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575027 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.283 local terms energy: -135.736887 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -48.114 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -540.433306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.433306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560926 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.002 local terms energy: -130.357307 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -606.166710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339634 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.576 local terms energy: -159.338305 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -593.392733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.819086 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.124 local terms energy: -159.169855 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -582.705163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773173 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.240 local terms energy: -144.509060 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -582.259525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531893 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.003 local terms energy: -152.521984 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -588.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066763 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.002 local terms energy: -159.271942 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -568.257827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451527 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.124 local terms energy: -138.345354 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.639 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: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -575.755998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984460 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.001 local terms energy: -151.959966 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.380 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: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -562.735505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521980 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.168 local terms energy: -146.939693 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.745 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: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -545.537769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463961 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.006 local terms energy: -137.536591 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -45.517 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -537.367108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.367108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.887099 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.007 local terms energy: -144.822572 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.414 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -606.587489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.587489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821029 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.001 local terms energy: -161.506580 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -592.616302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273078 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.044 local terms energy: -159.102441 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -593.753772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073351 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.001 local terms energy: -154.992411 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.036 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -584.588574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.588574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966257 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.296 local terms energy: -150.781182 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.467 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -574.617380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796116 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.076 local terms energy: -147.154565 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.806 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -571.787684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124724 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.084 local terms energy: -155.710447 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.855 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -558.541585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968487 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.007 local terms energy: -147.974521 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.096 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -566.614064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.614064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980542 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.001 local terms energy: -148.458875 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -558.138624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521675 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.244 local terms energy: -138.554451 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.895 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -528.045264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.045264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.437544 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.018 local terms energy: -134.270223 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -603.586034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.586034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753740 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.127 local terms energy: -166.311635 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -590.166671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496741 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.001 local terms energy: -160.837421 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.566 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: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -594.236662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363779 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.292 local terms energy: -155.300184 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.954 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: 454 Temperature: 1.050000 Total energy: -583.031523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216455 (E_RNA) where: Base-Base interactions energy: -430.216 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.000 local terms energy: -153.000314 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -578.600040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842783 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.449355 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -576.134669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624728 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -162.304 Base-Backbone interact. energy: 0.325 local terms energy: -153.666053 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.427 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -563.026033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324889 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.003 local terms energy: -142.215352 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -557.298172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763129 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.001 local terms energy: -142.570952 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -47.771 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -542.930506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537727 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.002 local terms energy: -134.600455 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -49.150 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -527.755492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616594 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.060 local terms energy: -132.070338 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.379385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021067 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.575 local terms energy: -166.493829 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480159 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.198 local terms energy: -157.578431 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -585.852740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.614655 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.293 local terms energy: -157.999554 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -582.127039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148391 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.001 local terms energy: -151.556154 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -578.191152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324933 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.412 local terms energy: -154.662489 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -51.484 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -578.654900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186661 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.004 local terms energy: -154.476828 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -567.300174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670075 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.000 local terms energy: -144.833145 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -546.138452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.138452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512267 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.042 local terms energy: -141.324960 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -46.081 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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -545.932156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687702 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.004 local terms energy: -143.276870 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -539.658776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.658776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574798 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -153.067 Base-Backbone interact. energy: -0.006 local terms energy: -141.513820 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -610.483554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639200 (E_RNA) where: Base-Base interactions energy: -451.697 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.239 local terms energy: -158.703203 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.258 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: 456 Temperature: 0.950000 Total energy: -609.068096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255553 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.043 local terms energy: -163.868245 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -590.971280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318881 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.219 local terms energy: -159.088275 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -594.001016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254158 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -158.145665 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.321 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -586.937848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175007 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.005 local terms energy: -155.081433 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -47.989 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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -570.671967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897685 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.043 local terms energy: -150.116158 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -551.282747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470039 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.159 local terms energy: -134.291943 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -558.798793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514931 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.576 local terms energy: -143.557557 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.734 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -547.920240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.920240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384047 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.019 local terms energy: -137.807773 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -544.680915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905198 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.001 local terms energy: -134.832174 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -47.144 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -608.204551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.204551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.613001 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.005 local terms energy: -178.601227 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -598.528637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680301 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.001 local terms energy: -154.663998 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -586.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040578 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.001 local terms energy: -149.523074 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.434 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.818252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956821 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.047 local terms energy: -159.732220 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.473 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -584.813340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401511 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.002 local terms energy: -166.382662 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -52.123 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -566.288395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255956 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -143.250227 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.968 (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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -564.840719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290765 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.002 local terms energy: -144.274166 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -551.502914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972540 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.008 local terms energy: -143.790384 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -555.998472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.252255 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.043 local terms energy: -137.529062 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.367 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -543.283518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422389 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.007 local terms energy: -139.708405 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -47.518 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: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -608.489000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844625 (E_RNA) where: Base-Base interactions energy: -446.948 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.166 local terms energy: -162.230379 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -607.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642236 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -177.798 Base-Backbone interact. energy: -0.000 local terms energy: -158.941369 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.058 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.550562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.550562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823343 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -165.553412 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -589.244211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592312 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -155.025774 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.222 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: 458 Temperature: 1.100000 Total energy: -593.250046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.250046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684155 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.003 local terms energy: -167.845411 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942948 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.158 local terms energy: -148.041910 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.661 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -553.125396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641500 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.280 local terms energy: -147.168225 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.421 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -551.977084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.977084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703334 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.280 local terms energy: -135.896453 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.036 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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -554.858451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704524 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.157 local terms energy: -143.363944 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -550.087937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270651 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.005 local terms energy: -152.853131 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.401 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -605.084766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359235 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.002 local terms energy: -161.605296 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -599.246990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686556 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.123 local terms energy: -163.991832 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.833 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -593.551884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051737 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.172 local terms energy: -167.774015 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -581.068108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270127 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.001 local terms energy: -152.335107 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -585.664434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035979 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.241 local terms energy: -155.441423 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -570.818692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214759 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.002 local terms energy: -150.185939 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -46.271 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: 459 Temperature: 1.200000 Total energy: -563.278006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877315 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.001 local terms energy: -150.086265 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -565.817178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.817178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.001826 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.016 local terms energy: -153.263984 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.763 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -546.185484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.185484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.520752 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.001 local terms energy: -139.076592 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -545.166597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.166597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492890 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.001 local terms energy: -129.455637 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -604.116406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421288 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.003 local terms energy: -164.686858 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -594.414806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.414806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885014 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.600 local terms energy: -161.231124 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -46.932 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -599.207580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480557 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.001 local terms energy: -160.252197 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -582.137041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283381 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.003 local terms energy: -147.174319 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -48.394 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -571.852460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.852460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208384 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.002 local terms energy: -144.164340 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -47.712 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: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -581.687035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353207 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.004 local terms energy: -156.153768 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -49.815 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -560.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241301 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.055 local terms energy: -144.304764 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.411 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -563.026546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.342463 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.002 local terms energy: -150.065059 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.282 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: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -542.471596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814575 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.080 local terms energy: -137.908172 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -549.957169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.957169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.147093 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.001 local terms energy: -147.494202 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.477 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: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.489846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.693953 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.007 local terms energy: -169.467340 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -604.006448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122722 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.001 local terms energy: -165.458764 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.536 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -588.615939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.615939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056623 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.166 local terms energy: -157.017704 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -580.212062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834257 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.179 local terms energy: -156.833099 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.021 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -582.619957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882505 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.214 local terms energy: -156.852074 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -46.845 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -578.452152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579023 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.001 local terms energy: -149.642988 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -562.932964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234043 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.002 local terms energy: -144.817273 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -557.677263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954278 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.011 local terms energy: -140.436406 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -551.324070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790400 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.004 local terms energy: -147.459284 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -570.397760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825544 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.002 local terms energy: -152.110566 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -602.154560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529814 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.005 local terms energy: -160.530043 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.559 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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -595.888951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166782 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.000 local terms energy: -159.361015 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.227 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.870205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207729 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.248 local terms energy: -157.862457 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -585.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849550 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.001 local terms energy: -154.635174 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -575.844322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409634 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.004 local terms energy: -147.156553 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.347 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -561.673288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.919132 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.043 local terms energy: -136.710698 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -562.118281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696149 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.001 local terms energy: -140.185605 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -558.002106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.002106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291942 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.058 local terms energy: -137.940883 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -564.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981724 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.005 local terms energy: -151.424221 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -566.079359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.168196 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.412 local terms energy: -158.884376 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.678 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -604.762731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.762731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.952956 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.001 local terms energy: -155.654312 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -597.492889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.492889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902313 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.000 local terms energy: -157.869864 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.877 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: 463 Temperature: 1.000000 Total energy: -599.232816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487663 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.002 local terms energy: -164.215550 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -587.951300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.951300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.356102 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.044 local terms energy: -151.364962 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -572.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817697 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.010 local terms energy: -152.639437 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -45.965 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -573.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430967 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.307 local terms energy: -143.918486 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -562.099481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460922 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.008 local terms energy: -133.904505 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -49.587 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -554.528238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.681291 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.003 local terms energy: -137.811311 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -541.246166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343609 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.045 local terms energy: -152.266441 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -541.974332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458170 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.001 local terms energy: -131.789613 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -604.327372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611649 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.041 local terms energy: -171.687670 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -599.578616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917185 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.002 local terms energy: -159.839103 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570312 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.003 local terms energy: -157.404080 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.450020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844913 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.122 local terms energy: -159.132170 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.622 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: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -580.373012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031677 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.002 local terms energy: -150.298543 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.616566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908100 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.004 local terms energy: -148.508708 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -570.999592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262368 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.002 local terms energy: -145.428594 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -560.442145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667439 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.031 local terms energy: -144.641079 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -557.704068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176225 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.598 local terms energy: -149.958184 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.426 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -554.771935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.771935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056163 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.004 local terms energy: -151.689351 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -613.005923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.150697 (E_RNA) where: Base-Base interactions energy: -443.067 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.239 local terms energy: -169.844885 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -597.124446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391722 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.279 local terms energy: -158.897056 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -595.280650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.411613 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.002 local terms energy: -160.779303 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.604 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -588.540168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.939635 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.000 local terms energy: -165.563869 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -583.253003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690912 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.045 local terms energy: -161.135964 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.827 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -581.513591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889862 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.007 local terms energy: -153.286458 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -52.313 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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -567.460992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758325 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.157 local terms energy: -151.296408 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -572.332221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.677380 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -162.441 Base-Backbone interact. energy: 0.492 local terms energy: -153.155660 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -561.612317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248252 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.212 local terms energy: -154.202169 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -49.562 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -551.032615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890641 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.001 local terms energy: -136.823121 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -610.751510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936832 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.000 local terms energy: -171.759478 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -604.683660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755259 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.001 local terms energy: -169.926635 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.167 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.382225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487217 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.001 local terms energy: -159.160258 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.172 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -586.594984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999596 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.002 local terms energy: -157.026951 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.837 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: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -572.336347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.336347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602529 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.103 local terms energy: -144.445122 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -47.834 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: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -581.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986004 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.042 local terms energy: -153.161963 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -571.672428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983545 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.158 local terms energy: -150.147505 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -48.702 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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -551.524972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.524972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.997840 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.003 local terms energy: -139.102113 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -548.215563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.215563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190296 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.360 local terms energy: -140.909526 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.969 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -548.642902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.642902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212839 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.001 local terms energy: -143.160419 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -609.581860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.581860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795205 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.000 local terms energy: -169.981531 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -53.118 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -595.902190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544564 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.299 local terms energy: -161.609990 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -585.364956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536494 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.181 local terms energy: -158.468200 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -48.766 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -579.951122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414831 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.003 local terms energy: -150.139205 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -582.759213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.759213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271415 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.575 local terms energy: -151.768059 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -590.380092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705263 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.213 local terms energy: -157.320235 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -568.842996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054783 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.124 local terms energy: -140.259911 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -48.931 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -562.167727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292716 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.001 local terms energy: -145.266142 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.739 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -545.803853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.803853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073422 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.001 local terms energy: -128.867459 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.394 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -562.050132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.050132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.781177 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.002 local terms energy: -149.296820 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)