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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU 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/H29-4d72e411/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H29-4d72e411/inputs/seq.fa: 2 curr_seq: _ACUCACAUUUCUUCCACCUCU_ curr_seq: _AGAGGUGGAAGAAAUGUGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCACAUUUCUUCCACCUCU chainId: B, chainSeq: AGAGGUGGAAGAAAUGUGAGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878918 (E_RNA) where: Base-Base interactions energy: -6.476 where: short stacking energy: -6.476 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: 757.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -320.864757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.864757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.378389 (E_RNA) where: Base-Base interactions energy: -213.326 where: short stacking energy: -87.255 Base-Backbone interact. energy: -0.118 local terms energy: -128.833118 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 20.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -342.189868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.189868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.881434 (E_RNA) where: Base-Base interactions energy: -237.146 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.334 local terms energy: -118.401300 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 13.692 (S_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: 2 Temperature: 1.000000 Total energy: -314.587621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.587621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.436025 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.216 local terms energy: -104.272676 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -376.532554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.632221 (E_RNA) where: Base-Base interactions energy: -268.154 where: short stacking energy: -103.591 Base-Backbone interact. energy: -0.532 local terms energy: -116.548862 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -306.671278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.671278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.974540 (E_RNA) where: Base-Base interactions energy: -226.594 where: short stacking energy: -92.502 Base-Backbone interact. energy: -1.620 local terms energy: -101.346277 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 22.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -316.740281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.740281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.602212 (E_RNA) where: Base-Base interactions energy: -232.758 where: short stacking energy: -75.272 Base-Backbone interact. energy: -0.204 local terms energy: -93.371656 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -298.720477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.720477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.621444 (E_RNA) where: Base-Base interactions energy: -204.899 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.332 local terms energy: -105.391307 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -272.858175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.858175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.673817 (E_RNA) where: Base-Base interactions energy: -200.513 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.688 local terms energy: -91.276113 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -292.303306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.303306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.776916 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -87.743 Base-Backbone interact. energy: 0.027 local terms energy: -88.348424 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 17.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -291.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.541069 (E_RNA) where: Base-Base interactions energy: -219.550 where: short stacking energy: -86.208 Base-Backbone interact. energy: 1.671 local terms energy: -90.662008 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 16.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -335.782001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.782001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.401103 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -99.531 Base-Backbone interact. energy: 0.425 local terms energy: -130.170204 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 23.619 (S_DIST_RNA) chem. 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: -395.604427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.413287 (E_RNA) where: Base-Base interactions energy: -286.522 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.310 local terms energy: -112.580765 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -372.126192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.975124 (E_RNA) where: Base-Base interactions energy: -274.103 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.138 local terms energy: -103.734132 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -426.179020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.402642 (E_RNA) where: Base-Base interactions energy: -303.622 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.254 local terms energy: -129.574420 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -421.479054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.479054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.076676 (E_RNA) where: Base-Base interactions energy: -322.395 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.457 local terms energy: -104.763640 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -352.021498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.481578 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -80.288 Base-Backbone interact. energy: 0.213 local terms energy: -99.879038 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -301.728437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.728437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444559 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -79.719 Base-Backbone interact. energy: -1.128 local terms energy: -108.414171 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 21.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -355.659122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.659122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.607462 (E_RNA) where: Base-Base interactions energy: -260.304 where: short stacking energy: -106.185 Base-Backbone interact. energy: 1.204 local terms energy: -112.507662 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 15.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -306.191189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.191189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.993646 (E_RNA) where: Base-Base interactions energy: -220.053 where: short stacking energy: -75.644 Base-Backbone interact. energy: -0.714 local terms energy: -99.879796 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 13.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -313.691428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.691428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.337248 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -90.311 Base-Backbone interact. energy: -0.350 local terms energy: -86.573102 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 16.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -388.356873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.356873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726792 (E_RNA) where: Base-Base interactions energy: -280.631 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.657 local terms energy: -114.438437 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -396.634795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014210 (E_RNA) where: Base-Base interactions energy: -287.594 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.045 local terms energy: -113.753522 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -446.818263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.818263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.996756 (E_RNA) where: Base-Base interactions energy: -320.585 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.852 local terms energy: -131.560041 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -396.737285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.737285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.723983 (E_RNA) where: Base-Base interactions energy: -286.327 where: short stacking energy: -93.886 Base-Backbone interact. energy: 0.044 local terms energy: -113.441167 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -433.291607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.291607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.750643 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -118.521 Base-Backbone interact. energy: -1.075 local terms energy: -112.739213 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -373.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.566829 (E_RNA) where: Base-Base interactions energy: -279.135 where: short stacking energy: -96.352 Base-Backbone interact. energy: -0.519 local terms energy: -106.862518 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -364.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.003778 (E_RNA) where: Base-Base interactions energy: -264.182 where: short stacking energy: -96.034 Base-Backbone interact. energy: 0.265 local terms energy: -113.087221 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 12.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -338.866898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.866898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.928700 (E_RNA) where: Base-Base interactions energy: -243.774 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.617 local terms energy: -117.377573 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 21.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -337.266932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.266932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.736115 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -87.814 Base-Backbone interact. energy: 3.501 local terms energy: -110.174877 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 14.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -313.500182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.500182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.002871 (E_RNA) where: Base-Base interactions energy: -241.604 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.435 local terms energy: -86.597910 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 14.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -388.284552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.284552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.570282 (E_RNA) where: Base-Base interactions energy: -282.220 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.874 local terms energy: -118.475875 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 13.286 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -457.964005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.964005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.064194 (E_RNA) where: Base-Base interactions energy: -334.328 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.140 local terms energy: -129.596287 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -406.083509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.083509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.386317 (E_RNA) where: Base-Base interactions energy: -287.937 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.222 local terms energy: -127.890807 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -471.049697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.049697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.439929 (E_RNA) where: Base-Base interactions energy: -352.900 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.499 local terms energy: -123.777516 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -386.647348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.647348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.832199 (E_RNA) where: Base-Base interactions energy: -273.219 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.660 local terms energy: -121.954083 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -406.751195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.751195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.112538 (E_RNA) where: Base-Base interactions energy: -293.597 where: short stacking energy: -106.669 Base-Backbone interact. energy: 1.012 local terms energy: -122.527415 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -372.681161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.681161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676050 (E_RNA) where: Base-Base interactions energy: -280.126 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.380 local terms energy: -102.215943 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -376.301424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.301424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075916 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.297 local terms energy: -95.780828 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 8.774 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -341.692558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.692558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.050589 (E_RNA) where: Base-Base interactions energy: -264.375 where: short stacking energy: -99.813 Base-Backbone interact. energy: 6.841 local terms energy: -104.522329 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 20.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -354.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.604492 (E_RNA) where: Base-Base interactions energy: -273.842 where: short stacking energy: -90.086 Base-Backbone interact. energy: 0.446 local terms energy: -103.207756 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 22.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -464.686700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.686700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.704422 (E_RNA) where: Base-Base interactions energy: -344.437 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.987 local terms energy: -128.280014 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -367.560353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.560353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.082891 (E_RNA) where: Base-Base interactions energy: -270.998 where: short stacking energy: -85.831 Base-Backbone interact. energy: 1.611 local terms energy: -109.767000 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -485.111647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.486105 (E_RNA) where: Base-Base interactions energy: -362.549 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.193 local terms energy: -123.743353 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -414.841257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.841257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.401910 (E_RNA) where: Base-Base interactions energy: -307.833 where: short stacking energy: -106.635 Base-Backbone interact. energy: 1.208 local terms energy: -114.776670 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -421.054992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.260602 (E_RNA) where: Base-Base interactions energy: -308.899 where: short stacking energy: -118.319 Base-Backbone interact. energy: -1.062 local terms energy: -118.299060 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 7.206 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -375.534418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.534418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.928073 (E_RNA) where: Base-Base interactions energy: -276.968 where: short stacking energy: -99.067 Base-Backbone interact. energy: -0.257 local terms energy: -105.582714 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -439.442771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.442771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.246958 (E_RNA) where: Base-Base interactions energy: -330.402 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.099 local terms energy: -117.244271 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -438.731197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.731197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.442902 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.703 local terms energy: -107.862642 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -418.853421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.853421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.527737 (E_RNA) where: Base-Base interactions energy: -323.321 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.462 local terms energy: -102.655880 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -387.953474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.953474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.671620 (E_RNA) where: Base-Base interactions energy: -289.530 where: short stacking energy: -109.467 Base-Backbone interact. energy: 2.006 local terms energy: -114.147986 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -463.333527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.333527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.240094 (E_RNA) where: Base-Base interactions energy: -346.122 where: short stacking energy: -129.260 Base-Backbone interact. energy: -1.151 local terms energy: -125.967405 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 9.907 (S_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: 7 Temperature: 0.950000 Total energy: -506.766062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.766062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.257976 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.468 local terms energy: -131.651050 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -375.174845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.174845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.876733 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.571 local terms energy: -120.465501 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -451.083911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.083911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.220689 (E_RNA) where: Base-Base interactions energy: -337.968 where: short stacking energy: -116.332 Base-Backbone interact. energy: 5.013 local terms energy: -121.265535 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -421.529324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109625 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -110.136 Base-Backbone interact. energy: 0.060 local terms energy: -107.966565 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -442.237704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.237704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.526735 (E_RNA) where: Base-Base interactions energy: -327.501 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.148 local terms energy: -122.398894 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -388.707490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.495020 (E_RNA) where: Base-Base interactions energy: -283.380 where: short stacking energy: -89.230 Base-Backbone interact. energy: 0.437 local terms energy: -112.551860 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -426.351330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.351330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.639579 (E_RNA) where: Base-Base interactions energy: -325.278 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.217 local terms energy: -107.145506 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -440.803630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.803630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.432770 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.415 local terms energy: -120.932250 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 13.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -443.710136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.710136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531457 (E_RNA) where: Base-Base interactions energy: -325.786 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.108 local terms energy: -126.637856 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 8.821 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -524.341796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.341796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252896 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -145.702 Base-Backbone interact. energy: 0.527 local terms energy: -137.067684 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -450.782045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.782045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.226532 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -116.903 Base-Backbone interact. energy: -0.209 local terms energy: -121.278983 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -481.447848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.447848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.759632 (E_RNA) where: Base-Base interactions energy: -353.233 where: short stacking energy: -128.561 Base-Backbone interact. energy: -0.802 local terms energy: -132.725117 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -376.352314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.352314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.206319 (E_RNA) where: Base-Base interactions energy: -283.538 where: short stacking energy: -104.045 Base-Backbone interact. energy: 0.616 local terms energy: -106.240498 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 11.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -470.591967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.591967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.340518 (E_RNA) where: Base-Base interactions energy: -352.265 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.073 local terms energy: -127.747468 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -461.741113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.995883 (E_RNA) where: Base-Base interactions energy: -335.307 where: short stacking energy: -119.630 Base-Backbone interact. energy: -0.055 local terms energy: -128.633576 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -448.246042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.246042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.347854 (E_RNA) where: Base-Base interactions energy: -331.414 where: short stacking energy: -125.507 Base-Backbone interact. energy: -0.770 local terms energy: -120.163774 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -379.566640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.566640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.379702 (E_RNA) where: Base-Base interactions energy: -277.079 where: short stacking energy: -96.140 Base-Backbone interact. energy: -0.053 local terms energy: -109.651995 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -447.170756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.170756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260671 (E_RNA) where: Base-Base interactions energy: -329.599 where: short stacking energy: -133.093 Base-Backbone interact. energy: 0.024 local terms energy: -125.686592 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -431.575002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.575002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.143775 (E_RNA) where: Base-Base interactions energy: -317.392 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.091 local terms energy: -119.023686 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -523.014259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.014259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.960858 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.396 local terms energy: -142.038443 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -496.612321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.612321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576456 (E_RNA) where: Base-Base interactions energy: -358.349 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.989 local terms energy: -140.239161 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -449.221518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.507037 (E_RNA) where: Base-Base interactions energy: -342.433 where: short stacking energy: -108.866 Base-Backbone interact. energy: 0.785 local terms energy: -115.859189 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -468.614116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.614116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.341771 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.151 local terms energy: -137.622763 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -387.845272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.845272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.350210 (E_RNA) where: Base-Base interactions energy: -282.452 where: short stacking energy: -94.004 Base-Backbone interact. energy: 0.050 local terms energy: -114.189693 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -466.079953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.815280 (E_RNA) where: Base-Base interactions energy: -353.719 where: short stacking energy: -130.224 Base-Backbone interact. energy: 1.525 local terms energy: -117.621420 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -456.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993967 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.349 local terms energy: -110.680754 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -468.460560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.460560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.019643 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.035 local terms energy: -135.215227 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -357.855589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.855589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.498605 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.612 local terms energy: -103.350608 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -435.269128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.269128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.916259 (E_RNA) where: Base-Base interactions energy: -339.624 where: short stacking energy: -124.748 Base-Backbone interact. energy: -1.061 local terms energy: -103.535739 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -527.483275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.483275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971157 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -142.428 Base-Backbone interact. energy: -1.315 local terms energy: -148.723894 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -498.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419594 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.601 local terms energy: -129.704641 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 3.870 (S_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: -489.889674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940414 (E_RNA) where: Base-Base interactions energy: -363.806 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.549 local terms energy: -130.759037 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -442.298363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.298363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.706125 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -116.050 Base-Backbone interact. energy: -1.361 local terms energy: -122.728341 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -449.379529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.379529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.611300 (E_RNA) where: Base-Base interactions energy: -336.985 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.243 local terms energy: -115.383877 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -421.787009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.787009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.885831 (E_RNA) where: Base-Base interactions energy: -334.868 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.852 local terms energy: -91.165632 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -9.385 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 5.099 (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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -513.150243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.150243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.463204 (E_RNA) where: Base-Base interactions energy: -374.129 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.245 local terms energy: -144.089505 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -459.149033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.051270 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -132.564 Base-Backbone interact. energy: -0.345 local terms energy: -112.805594 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -424.265546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.265546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.719830 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.202 local terms energy: -109.589165 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -335.099463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.099463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.063925 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -95.398 Base-Backbone interact. energy: -1.059 local terms energy: -99.620692 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 10.964 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -518.033792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.033792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.789120 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.357 local terms energy: -132.608222 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -495.816223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.816223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604936 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.518 local terms energy: -125.799200 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -512.803468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.380369 (E_RNA) where: Base-Base interactions energy: -383.472 where: short stacking energy: -144.759 Base-Backbone interact. energy: 1.515 local terms energy: -135.423271 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -471.319578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.319578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854513 (E_RNA) where: Base-Base interactions energy: -339.403 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.519 local terms energy: -133.932455 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 2.535 (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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -420.394176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.394176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.049553 (E_RNA) where: Base-Base interactions energy: -317.199 where: short stacking energy: -117.418 Base-Backbone interact. energy: 2.463 local terms energy: -115.313567 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -569.306245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934828 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.059 local terms energy: -160.479593 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -414.081357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.081357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.008429 (E_RNA) where: Base-Base interactions energy: -308.722 where: short stacking energy: -111.376 Base-Backbone interact. energy: -1.597 local terms energy: -112.753426 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -462.759264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.759264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.412251 (E_RNA) where: Base-Base interactions energy: -341.641 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.236 local terms energy: -126.535332 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -405.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.851259 (E_RNA) where: Base-Base interactions energy: -299.821 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.559 local terms energy: -119.470991 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 14.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -357.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.890392 (E_RNA) where: Base-Base interactions energy: -254.833 where: short stacking energy: -88.645 Base-Backbone interact. energy: 1.427 local terms energy: -110.484459 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 6.842 (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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -516.084591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.084591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912294 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -145.580 Base-Backbone interact. energy: 2.618 local terms energy: -143.924939 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 3.828 (S_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: 12 Temperature: 0.950000 Total energy: -513.496034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.496034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181269 (E_RNA) where: Base-Base interactions energy: -383.222 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.400 local terms energy: -132.559101 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -517.681116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.681116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.170035 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.804 local terms energy: -147.530822 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -485.763058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.763058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.715361 (E_RNA) where: Base-Base interactions energy: -359.681 where: short stacking energy: -116.136 Base-Backbone interact. energy: 0.879 local terms energy: -128.913454 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 1.952 (S_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: 12 Temperature: 1.100000 Total energy: -569.234475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408088 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.002 local terms energy: -152.915836 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -410.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.300586 (E_RNA) where: Base-Base interactions energy: -314.804 where: short stacking energy: -115.167 Base-Backbone interact. energy: 0.128 local terms energy: -108.624728 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -469.326759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013784 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.459 local terms energy: -122.606478 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -394.569667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.569667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.792190 (E_RNA) where: Base-Base interactions energy: -289.863 where: short stacking energy: -114.857 Base-Backbone interact. energy: -1.117 local terms energy: -122.087902 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 18.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -444.554249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.554249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.380149 (E_RNA) where: Base-Base interactions energy: -323.562 where: short stacking energy: -127.723 Base-Backbone interact. energy: -1.027 local terms energy: -131.998967 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -380.689440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.689440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473049 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -99.411 Base-Backbone interact. energy: 1.081 local terms energy: -116.667347 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 11.784 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -508.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041492 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.377 local terms energy: -142.030361 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -516.072498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.072498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798775 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.644 local terms energy: -136.096498 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 5.726 (S_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: 13 Temperature: 1.000000 Total energy: -508.626925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.626925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.815156 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.645 local terms energy: -136.243438 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -580.901430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355625 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.005 local terms energy: -163.494261 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.267 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -471.917455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.917455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041356 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.080 local terms energy: -130.706005 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -495.783891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398915 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.302 local terms energy: -130.094804 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -388.201930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.201930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.447015 (E_RNA) where: Base-Base interactions energy: -278.308 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.788 local terms energy: -121.351115 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -461.407017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.407017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.928499 (E_RNA) where: Base-Base interactions energy: -334.744 where: short stacking energy: -127.745 Base-Backbone interact. energy: 0.635 local terms energy: -133.819648 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -442.217510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.217510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.410775 (E_RNA) where: Base-Base interactions energy: -315.152 where: short stacking energy: -122.529 Base-Backbone interact. energy: -0.414 local terms energy: -140.844992 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 14.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -381.416008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.851024 (E_RNA) where: Base-Base interactions energy: -282.875 where: short stacking energy: -104.904 Base-Backbone interact. energy: 2.526 local terms energy: -109.502361 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -515.631845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.631845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.266352 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.361 local terms energy: -143.673995 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -509.997002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.997002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.948591 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -139.361 Base-Backbone interact. energy: 0.648 local terms energy: -136.642704 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 7.952 (S_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: 14 Temperature: 1.000000 Total energy: -586.656621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914259 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.000 local terms energy: -171.069189 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -495.929951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.929951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667072 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.786 local terms energy: -141.885874 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -36.056 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -491.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.013653 (E_RNA) where: Base-Base interactions energy: -359.071 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.491 local terms energy: -138.451411 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -454.149018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.149018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.286865 (E_RNA) where: Base-Base interactions energy: -334.324 where: short stacking energy: -100.360 Base-Backbone interact. energy: -0.196 local terms energy: -120.766176 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -31.842 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -447.603825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.130805 (E_RNA) where: Base-Base interactions energy: -319.739 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.355 local terms energy: -135.036563 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -377.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.980692 (E_RNA) where: Base-Base interactions energy: -274.232 where: short stacking energy: -93.485 Base-Backbone interact. energy: -0.948 local terms energy: -111.801008 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -437.146721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.146721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.422786 (E_RNA) where: Base-Base interactions energy: -328.664 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.042 local terms energy: -115.716135 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 7.276 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -373.611740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.930823 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -92.596 Base-Backbone interact. energy: 1.889 local terms energy: -112.641986 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -519.650970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210077 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.405 local terms energy: -141.599672 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -589.033633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149677 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.004 local terms energy: -157.018663 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -519.685589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170929 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -144.979 Base-Backbone interact. energy: -0.838 local terms energy: -138.021359 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.222 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -496.196366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074487 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.305 local terms energy: -131.690130 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 5.878 (S_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: 15 Temperature: 1.100000 Total energy: -500.338095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685993 (E_RNA) where: Base-Base interactions energy: -378.858 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.447 local terms energy: -123.381120 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -450.868971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.868971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065201 (E_RNA) where: Base-Base interactions energy: -330.217 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.095 local terms energy: -123.753658 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -458.400112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.400112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.384200 (E_RNA) where: Base-Base interactions energy: -339.250 where: short stacking energy: -132.873 Base-Backbone interact. energy: 0.168 local terms energy: -134.579076 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 14.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -472.844631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.880941 (E_RNA) where: Base-Base interactions energy: -344.169 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.449 local terms energy: -130.263451 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -361.670304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.670304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340272 (E_RNA) where: Base-Base interactions energy: -246.709 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.580 local terms energy: -124.051441 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -387.728459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.728459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.932525 (E_RNA) where: Base-Base interactions energy: -299.447 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.444 local terms energy: -94.041479 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -594.720498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034760 (E_RNA) where: Base-Base interactions energy: -431.972 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.303 local terms energy: -163.123657 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -511.120259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.494456 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.938 local terms energy: -145.992827 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -515.900020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.900020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814229 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -143.901 Base-Backbone interact. energy: 0.120 local terms energy: -146.630993 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 6.914 (S_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: 16 Temperature: 1.050000 Total energy: -502.392854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.392854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717291 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -147.977 Base-Backbone interact. energy: -1.771 local terms energy: -129.249868 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -494.339198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.775730 (E_RNA) where: Base-Base interactions energy: -364.039 where: short stacking energy: -133.265 Base-Backbone interact. energy: -1.446 local terms energy: -134.290063 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -482.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.376449 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -136.275 Base-Backbone interact. energy: 1.927 local terms energy: -122.451849 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -475.578000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.578000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.433728 (E_RNA) where: Base-Base interactions energy: -351.861 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.214 local terms energy: -126.358312 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -431.589045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.589045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.626872 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.795 local terms energy: -118.364301 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -383.241750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.241750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.392820 (E_RNA) where: Base-Base interactions energy: -274.749 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.191 local terms energy: -119.453389 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 11.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -350.963970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.963970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.948287 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -93.415 Base-Backbone interact. energy: -0.282 local terms energy: -101.454933 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 7.984 (S_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: 17 Temperature: 0.900000 Total energy: -605.695574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.854066 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.001 local terms energy: -167.022030 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -530.589393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.589393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478930 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -147.436 Base-Backbone interact. energy: 2.746 local terms energy: -146.705443 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -500.669568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.669568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.326401 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -138.849 Base-Backbone interact. energy: -0.533 local terms energy: -150.169054 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -493.465414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.411990 (E_RNA) where: Base-Base interactions energy: -367.913 where: short stacking energy: -128.202 Base-Backbone interact. energy: -1.656 local terms energy: -130.985881 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -499.505336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.505336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.118638 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.981 local terms energy: -138.481973 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -475.876195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.876195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.511850 (E_RNA) where: Base-Base interactions energy: -362.617 where: short stacking energy: -130.152 Base-Backbone interact. energy: 0.227 local terms energy: -116.122285 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -480.029566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.029566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.424699 (E_RNA) where: Base-Base interactions energy: -349.009 where: short stacking energy: -124.217 Base-Backbone interact. energy: 1.215 local terms energy: -134.631337 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -446.408783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.917278 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -122.301 Base-Backbone interact. energy: -0.052 local terms energy: -119.118524 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -375.750438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.750438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.680493 (E_RNA) where: Base-Base interactions energy: -274.381 where: short stacking energy: -104.432 Base-Backbone interact. energy: -1.084 local terms energy: -113.215884 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -358.705073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.301067 (E_RNA) where: Base-Base interactions energy: -261.726 where: short stacking energy: -95.103 Base-Backbone interact. energy: 1.044 local terms energy: -107.618609 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 9.596 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -594.246598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522551 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.002 local terms energy: -160.242704 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -49.045 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -521.895413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.895413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.510070 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -141.492 Base-Backbone interact. energy: -0.606 local terms energy: -148.123128 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 5.615 (S_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: 18 Temperature: 1.000000 Total energy: -498.533801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.533801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196118 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -144.670 Base-Backbone interact. energy: 0.426 local terms energy: -124.071827 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -499.753453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548411 (E_RNA) where: Base-Base interactions energy: -365.152 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.630 local terms energy: -139.766078 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -516.824260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117086 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -146.858 Base-Backbone interact. energy: 1.657 local terms energy: -144.956263 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -480.479801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.479801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.397641 (E_RNA) where: Base-Base interactions energy: -358.632 where: short stacking energy: -123.032 Base-Backbone interact. energy: -0.099 local terms energy: -126.667116 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -487.193840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.193840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.197525 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.421 local terms energy: -125.296392 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 4.004 (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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -465.812419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.812419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.061305 (E_RNA) where: Base-Base interactions energy: -336.491 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.379 local terms energy: -131.191529 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -358.847349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.847349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.893811 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -94.258 Base-Backbone interact. energy: -1.947 local terms energy: -102.394643 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -391.242441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.242441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.611142 (E_RNA) where: Base-Base interactions energy: -295.380 where: short stacking energy: -98.037 Base-Backbone interact. energy: 0.474 local terms energy: -106.705334 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -596.673285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785940 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.240 local terms energy: -166.803584 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -538.742639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.742639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153447 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -142.699 Base-Backbone interact. energy: -2.210 local terms energy: -146.245904 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -500.686814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.686814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324820 (E_RNA) where: Base-Base interactions energy: -362.903 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.170 local terms energy: -149.251942 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 11.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -507.187154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159624 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -140.301 Base-Backbone interact. energy: -1.001 local terms energy: -132.456794 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -480.158871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914861 (E_RNA) where: Base-Base interactions energy: -353.647 where: short stacking energy: -131.332 Base-Backbone interact. energy: -0.354 local terms energy: -133.913752 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -487.892531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.892531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380960 (E_RNA) where: Base-Base interactions energy: -359.872 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.791 local terms energy: -133.299679 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -496.965936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.965936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.556944 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -139.105 Base-Backbone interact. energy: -1.040 local terms energy: -136.443637 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -468.210238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166427 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.100 local terms energy: -123.233146 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -340.352284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.352284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.635257 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -81.571 Base-Backbone interact. energy: -0.619 local terms energy: -105.647221 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -411.097479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.097479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.087418 (E_RNA) where: Base-Base interactions energy: -301.034 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.503 local terms energy: -115.550787 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -598.662331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939819 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.284 local terms energy: -168.134261 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -535.490677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.490677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.658420 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -138.994 Base-Backbone interact. energy: -1.538 local terms energy: -148.026791 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 5.168 (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: 20 Temperature: 1.000000 Total energy: -517.609540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902521 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.656 local terms energy: -136.012175 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -498.843665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.843665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440863 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -149.160 Base-Backbone interact. energy: 0.121 local terms energy: -146.507089 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -480.024757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.024757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.081464 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -137.857 Base-Backbone interact. energy: -1.059 local terms energy: -135.812302 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -463.202208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.103000 (E_RNA) where: Base-Base interactions energy: -339.308 where: short stacking energy: -127.438 Base-Backbone interact. energy: -1.068 local terms energy: -132.727519 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 9.901 (S_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: 20 Temperature: 1.200000 Total energy: -465.116024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.116024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.872332 (E_RNA) where: Base-Base interactions energy: -336.838 where: short stacking energy: -126.532 Base-Backbone interact. energy: 1.327 local terms energy: -132.361067 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 2.756 (S_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: 20 Temperature: 1.250000 Total energy: -482.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.773927 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.869 local terms energy: -117.830674 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -405.113281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.113281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.372521 (E_RNA) where: Base-Base interactions energy: -296.509 where: short stacking energy: -110.153 Base-Backbone interact. energy: -0.061 local terms energy: -118.802021 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -272.641539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.641539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.882530 (E_RNA) where: Base-Base interactions energy: -206.981 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.131 local terms energy: -81.770013 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 16.241 (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: 21 Temperature: 0.900000 Total energy: -598.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133401 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -169.666 Base-Backbone interact. energy: 0.548 local terms energy: -167.364052 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.324 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -516.615770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.615770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.660566 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.374 local terms energy: -134.165497 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 4.045 (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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.573146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.189652 (E_RNA) where: Base-Base interactions energy: -380.943 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.668 local terms energy: -150.019150 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -498.246093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.246093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.528143 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.433 local terms energy: -134.384336 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 5.282 (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: 21 Temperature: 1.100000 Total energy: -484.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934998 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.223 local terms energy: -142.907978 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 11.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -477.683485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.683485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.757962 (E_RNA) where: Base-Base interactions energy: -345.051 where: short stacking energy: -130.859 Base-Backbone interact. energy: 1.146 local terms energy: -137.852940 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -463.180942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.180942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540061 (E_RNA) where: Base-Base interactions energy: -344.782 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.052 local terms energy: -128.706085 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 10.359 (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: 21 Temperature: 1.250000 Total energy: -452.172295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.172295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.644766 (E_RNA) where: Base-Base interactions energy: -339.458 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.863 local terms energy: -126.323370 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 14.472 (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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -410.689579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.689579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.817987 (E_RNA) where: Base-Base interactions energy: -306.054 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.573 local terms energy: -112.191261 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -29.385 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -310.456451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.456451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.536601 (E_RNA) where: Base-Base interactions energy: -234.587 where: short stacking energy: -82.279 Base-Backbone interact. energy: 3.492 local terms energy: -91.441002 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 12.080 (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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -600.440594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503912 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.016 local terms energy: -162.665004 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -526.575489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.575489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184743 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.829 local terms energy: -134.194318 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -508.390654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.390654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.394045 (E_RNA) where: Base-Base interactions energy: -374.379 where: short stacking energy: -142.040 Base-Backbone interact. energy: 0.164 local terms energy: -140.179782 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -507.389130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331560 (E_RNA) where: Base-Base interactions energy: -379.717 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.976 local terms energy: -132.638450 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -500.970239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.970239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.807513 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.153 local terms energy: -139.189644 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -469.093901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.093901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.944828 (E_RNA) where: Base-Base interactions energy: -340.843 where: short stacking energy: -124.055 Base-Backbone interact. energy: -1.124 local terms energy: -130.977879 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 3.851 (S_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: 22 Temperature: 1.200000 Total energy: -468.767168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.145581 (E_RNA) where: Base-Base interactions energy: -348.891 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.480 local terms energy: -124.203119 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -460.234844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.234844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.331347 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.737 local terms energy: -122.296021 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -398.218787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.218787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.233868 (E_RNA) where: Base-Base interactions energy: -306.770 where: short stacking energy: -118.680 Base-Backbone interact. energy: 6.548 local terms energy: -108.012409 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -344.362448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458246 (E_RNA) where: Base-Base interactions energy: -253.761 where: short stacking energy: -84.789 Base-Backbone interact. energy: 0.959 local terms energy: -100.656283 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -604.800319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.189010 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.002 local terms energy: -164.149902 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -52.824 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -510.179110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.179110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.258266 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.420 local terms energy: -144.208174 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -512.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178584 (E_RNA) where: Base-Base interactions energy: -378.598 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.782 local terms energy: -135.798398 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 2.320 (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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -502.209886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.209886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.631144 (E_RNA) where: Base-Base interactions energy: -364.571 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.473 local terms energy: -142.586963 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -487.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.201997 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.295 local terms energy: -144.535641 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -487.458301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.458301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.832961 (E_RNA) where: Base-Base interactions energy: -365.030 where: short stacking energy: -128.505 Base-Backbone interact. energy: 0.019 local terms energy: -124.848362 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -458.045762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.045762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.763760 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.581 local terms energy: -124.300948 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 7.718 (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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -469.826288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.826288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183025 (E_RNA) where: Base-Base interactions energy: -358.310 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.091 local terms energy: -121.782546 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -399.494375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.494375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.366436 (E_RNA) where: Base-Base interactions energy: -308.686 where: short stacking energy: -110.235 Base-Backbone interact. energy: -0.523 local terms energy: -106.158102 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 15.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -341.553035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.553035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.522447 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.528 local terms energy: -96.352679 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -604.541322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858589 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.002 local terms energy: -167.204806 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -512.384048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.384048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905376 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.461 local terms energy: -139.340423 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 3.521 (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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -530.410397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590998 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.676 local terms energy: -143.554335 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 2.181 (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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -520.131751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217781 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.460 local terms energy: -136.250828 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 2.086 (S_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: 24 Temperature: 1.100000 Total energy: -509.439338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.439338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811542 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.684 local terms energy: -147.150963 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 4.372 (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: 24 Temperature: 1.150000 Total energy: -477.807763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.807763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.269189 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -129.819 Base-Backbone interact. energy: -0.572 local terms energy: -132.605585 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -491.616890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.904693 (E_RNA) where: Base-Base interactions energy: -364.962 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.305 local terms energy: -131.282421 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -452.239753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.239753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.693473 (E_RNA) where: Base-Base interactions energy: -337.507 where: short stacking energy: -125.731 Base-Backbone interact. energy: -0.081 local terms energy: -119.105799 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -412.551339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.551339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.265902 (E_RNA) where: Base-Base interactions energy: -304.071 where: short stacking energy: -110.404 Base-Backbone interact. energy: -1.395 local terms energy: -119.799804 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 12.715 (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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -288.912017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.912017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.747836 (E_RNA) where: Base-Base interactions energy: -214.302 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.541 local terms energy: -93.905405 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 19.836 (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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -596.648115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.853909 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -166.875173 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -547.404619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656324 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.674 local terms energy: -148.711146 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -507.658447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.658447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.025227 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -135.559 Base-Backbone interact. energy: -1.401 local terms energy: -137.108429 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -510.114595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.886889 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.251 local terms energy: -143.839120 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -506.620868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.620868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.803438 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.532 local terms energy: -130.569949 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -484.303850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.337386 (E_RNA) where: Base-Base interactions energy: -357.145 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.058 local terms energy: -134.133513 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -486.908888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.908888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022371 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.263 local terms energy: -131.133910 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -439.422287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.509563 (E_RNA) where: Base-Base interactions energy: -341.905 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.453 local terms energy: -101.151815 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -406.066291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.066291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.285902 (E_RNA) where: Base-Base interactions energy: -304.085 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.684 local terms energy: -111.517055 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 10.220 (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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -286.213482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.213482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.080934 (E_RNA) where: Base-Base interactions energy: -216.333 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.768 local terms energy: -79.980172 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -603.917717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095625 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.001 local terms energy: -166.945716 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.178 (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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -542.298301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.298301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435685 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -151.951 Base-Backbone interact. energy: 0.292 local terms energy: -142.238007 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 5.137 (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: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -534.728031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.935855 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.597 local terms energy: -147.080844 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -511.357388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.357388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.616460 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.249 local terms energy: -141.395950 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -509.871492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.871492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032708 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -143.413 Base-Backbone interact. energy: -0.478 local terms energy: -125.176816 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -467.825730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.325256 (E_RNA) where: Base-Base interactions energy: -340.653 where: short stacking energy: -124.498 Base-Backbone interact. energy: 0.359 local terms energy: -132.030560 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -472.157457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.157457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267856 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -123.271 Base-Backbone interact. energy: 3.168 local terms energy: -131.711393 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -474.507698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.730031 (E_RNA) where: Base-Base interactions energy: -353.738 where: short stacking energy: -132.994 Base-Backbone interact. energy: 3.381 local terms energy: -126.372293 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -408.797867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.797867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.387039 (E_RNA) where: Base-Base interactions energy: -303.852 where: short stacking energy: -115.102 Base-Backbone interact. energy: -1.088 local terms energy: -110.446497 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -353.069496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.069496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.216812 (E_RNA) where: Base-Base interactions energy: -259.597 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.926 local terms energy: -105.693572 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -603.256840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.349189 (E_RNA) where: Base-Base interactions energy: -431.666 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -171.681922 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -50.701 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -542.924402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.449649 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.927 local terms energy: -142.556596 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 3.525 (S_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: 27 Temperature: 1.000000 Total energy: -536.743770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.743770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.339443 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.920 local terms energy: -149.175987 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -524.880323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.880323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270273 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -139.146 Base-Backbone interact. energy: 0.183 local terms energy: -136.853563 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -486.511759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.511759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464985 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -129.372 Base-Backbone interact. energy: 0.103 local terms energy: -131.564362 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -461.651784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.651784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.312840 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.603 local terms energy: -130.986602 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -462.912989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.288922 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -125.219 Base-Backbone interact. energy: -0.293 local terms energy: -130.595900 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 3.376 (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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -472.239806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.921530 (E_RNA) where: Base-Base interactions energy: -345.327 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.142 local terms energy: -138.452806 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -395.942516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.942516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.816684 (E_RNA) where: Base-Base interactions energy: -291.776 where: short stacking energy: -106.587 Base-Backbone interact. energy: 0.301 local terms energy: -111.341053 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -404.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.066720 (E_RNA) where: Base-Base interactions energy: -299.645 where: short stacking energy: -104.988 Base-Backbone interact. energy: 1.625 local terms energy: -113.046646 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -601.104326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.104326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.425344 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.322 local terms energy: -166.855804 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -546.626003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.626003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178352 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.701 local terms energy: -148.621270 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -542.395864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.395864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564195 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.824 local terms energy: -142.880786 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -515.692660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.692660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138286 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.048 local terms energy: -141.562245 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -486.007367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.007367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092437 (E_RNA) where: Base-Base interactions energy: -356.081 where: short stacking energy: -136.585 Base-Backbone interact. energy: -1.302 local terms energy: -134.709616 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -471.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.600352 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -133.803 Base-Backbone interact. energy: 3.621 local terms energy: -122.601924 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 5.604 (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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -469.399137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.399137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.443253 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.419 local terms energy: -125.418939 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 8.044 (S_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: 28 Temperature: 1.250000 Total energy: -448.918895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.643360 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -116.662 Base-Backbone interact. energy: 0.260 local terms energy: -120.317538 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -439.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.018909 (E_RNA) where: Base-Base interactions energy: -335.972 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.622 local terms energy: -115.424758 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -366.442176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.442176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.430364 (E_RNA) where: Base-Base interactions energy: -273.233 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.734 local terms energy: -106.463754 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 13.988 (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: 29 Temperature: 0.900000 Total energy: -593.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399746 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.000 local terms energy: -165.948648 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -555.071601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.095006 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.565 local terms energy: -152.295151 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -537.711394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981923 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.562 local terms energy: -150.894013 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -490.010734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.010734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.811731 (E_RNA) where: Base-Base interactions energy: -367.247 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.466 local terms energy: -128.098640 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -504.926995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.651675 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.485 local terms energy: -146.771474 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 8.725 (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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -462.621730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.621730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.196419 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -129.235 Base-Backbone interact. energy: 0.871 local terms energy: -127.408580 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -451.216391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.216391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.736213 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -115.353 Base-Backbone interact. energy: 0.990 local terms energy: -125.033053 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -462.777307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.777307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.007802 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -115.856 Base-Backbone interact. energy: 2.352 local terms energy: -133.037342 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -445.677123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.677123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.105300 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -117.292 Base-Backbone interact. energy: 5.086 local terms energy: -131.578375 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -384.416534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.416534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234541 (E_RNA) where: Base-Base interactions energy: -290.368 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.244 local terms energy: -100.621928 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -601.502481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670181 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.280 local terms energy: -167.785058 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -548.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096747 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -152.570 Base-Backbone interact. energy: 1.177 local terms energy: -134.256711 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -536.534747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.534747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.438464 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.672 local terms energy: -145.211884 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -503.951003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014829 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -135.209 Base-Backbone interact. energy: -1.956 local terms energy: -136.559436 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 3.064 (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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -511.933270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.161904 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -138.120 Base-Backbone interact. energy: 1.179 local terms energy: -143.886497 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 4.229 (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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -466.380852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.380852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.468070 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -123.922 Base-Backbone interact. energy: 1.775 local terms energy: -130.693791 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -480.709348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.709348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.801057 (E_RNA) where: Base-Base interactions energy: -346.297 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.176 local terms energy: -138.327341 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -32.675 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -451.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.561799 (E_RNA) where: Base-Base interactions energy: -337.101 where: short stacking energy: -114.669 Base-Backbone interact. energy: -0.237 local terms energy: -116.222904 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 1.831 (S_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: 30 Temperature: 1.300000 Total energy: -456.544229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.521204 (E_RNA) where: Base-Base interactions energy: -331.012 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.572 local terms energy: -130.937560 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -395.270732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.590635 (E_RNA) where: Base-Base interactions energy: -287.558 where: short stacking energy: -98.084 Base-Backbone interact. energy: 2.641 local terms energy: -119.673595 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 9.320 (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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -591.581041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793101 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.005 local terms energy: -161.189328 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -539.672127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884822 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -148.023 Base-Backbone interact. energy: -1.120 local terms energy: -142.061564 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -535.658332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.720826 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -152.717 Base-Backbone interact. energy: 0.931 local terms energy: -140.032557 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -509.717629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.717629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581033 (E_RNA) where: Base-Base interactions energy: -382.206 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.314 local terms energy: -130.879548 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 2.863 (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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -489.841663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.841663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.179772 (E_RNA) where: Base-Base interactions energy: -343.126 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.417 local terms energy: -151.636557 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -485.289108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.559160 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -132.320 Base-Backbone interact. energy: 1.657 local terms energy: -113.484280 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -476.573438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.573438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520677 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.611 local terms energy: -135.239248 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -463.494355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.494355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.105011 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -117.924 Base-Backbone interact. energy: 1.242 local terms energy: -122.872849 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -35.848 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: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -459.607388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.607388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.356876 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.182 local terms energy: -130.741929 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 5.749 (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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -394.163839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.163839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.133766 (E_RNA) where: Base-Base interactions energy: -299.767 where: short stacking energy: -108.933 Base-Backbone interact. energy: 1.959 local terms energy: -102.325639 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -595.424843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646771 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.001 local terms energy: -161.893862 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -52.675 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -549.420602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995827 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -148.017 Base-Backbone interact. energy: -1.253 local terms energy: -154.463545 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -536.143692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.143692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100997 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -145.511 Base-Backbone interact. energy: 0.001 local terms energy: -140.485764 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -517.755810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.755810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648932 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -151.687 Base-Backbone interact. energy: 0.439 local terms energy: -134.760766 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -487.025464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.025464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620669 (E_RNA) where: Base-Base interactions energy: -357.907 where: short stacking energy: -141.863 Base-Backbone interact. energy: -0.425 local terms energy: -137.288827 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 8.595 (S_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: 32 Temperature: 1.150000 Total energy: -477.677269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.677269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.392191 (E_RNA) where: Base-Base interactions energy: -359.900 where: short stacking energy: -130.093 Base-Backbone interact. energy: 2.579 local terms energy: -121.070808 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -488.148717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.275276 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -136.100 Base-Backbone interact. energy: 0.461 local terms energy: -131.077327 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -465.276885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877234 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -131.605 Base-Backbone interact. energy: 0.498 local terms energy: -127.175612 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -469.513529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.513529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333822 (E_RNA) where: Base-Base interactions energy: -348.653 where: short stacking energy: -131.434 Base-Backbone interact. energy: -1.716 local terms energy: -125.965221 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -376.016309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.519430 (E_RNA) where: Base-Base interactions energy: -283.992 where: short stacking energy: -96.632 Base-Backbone interact. energy: 1.481 local terms energy: -99.008366 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -602.261783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.586240 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -166.706 Base-Backbone interact. energy: 0.723 local terms energy: -169.630525 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -542.516265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645357 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.917 local terms energy: -142.368681 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -39.646 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -547.003238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659158 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -149.416 Base-Backbone interact. energy: -1.433 local terms energy: -146.736284 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -44.558 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -520.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995094 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.942 local terms energy: -150.598904 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -488.530703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.530703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.551359 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -139.552 Base-Backbone interact. energy: -1.524 local terms energy: -125.329833 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 5.021 (S_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: 33 Temperature: 1.150000 Total energy: -478.911795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.911795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.831930 (E_RNA) where: Base-Base interactions energy: -348.582 where: short stacking energy: -131.402 Base-Backbone interact. energy: 5.598 local terms energy: -140.847220 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 4.920 (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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -476.881940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.881940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.232212 (E_RNA) where: Base-Base interactions energy: -353.572 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.216 local terms energy: -125.443915 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -471.145998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.145998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.446137 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.581 local terms energy: -124.035876 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -435.708912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.708912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.501691 (E_RNA) where: Base-Base interactions energy: -324.915 where: short stacking energy: -123.533 Base-Backbone interact. energy: 1.982 local terms energy: -116.568729 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -382.756569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.756569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.226015 (E_RNA) where: Base-Base interactions energy: -288.391 where: short stacking energy: -96.775 Base-Backbone interact. energy: 1.750 local terms energy: -100.584810 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -594.876697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.876697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304020 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -165.271259 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -49.026 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -539.172864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.243106 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -142.922 Base-Backbone interact. energy: -1.562 local terms energy: -153.655987 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -555.340265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867897 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -156.534 Base-Backbone interact. energy: -1.938 local terms energy: -145.499946 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -42.922 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -520.729896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.729896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999502 (E_RNA) where: Base-Base interactions energy: -384.893 where: short stacking energy: -145.434 Base-Backbone interact. energy: -1.383 local terms energy: -139.431252 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -492.258750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.258750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.883871 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -126.147 Base-Backbone interact. energy: 0.469 local terms energy: -135.451294 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -481.823277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.823277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.707277 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.947 local terms energy: -123.419291 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -477.092357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.092357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.435841 (E_RNA) where: Base-Base interactions energy: -366.170 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.142 local terms energy: -115.464078 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -477.731613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.731613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468039 (E_RNA) where: Base-Base interactions energy: -349.583 where: short stacking energy: -132.698 Base-Backbone interact. energy: -1.156 local terms energy: -129.729214 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -437.022783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.022783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.794948 (E_RNA) where: Base-Base interactions energy: -325.217 where: short stacking energy: -119.580 Base-Backbone interact. energy: 2.512 local terms energy: -117.089645 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -28.824 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -386.222584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.222584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.600494 (E_RNA) where: Base-Base interactions energy: -284.652 where: short stacking energy: -102.946 Base-Backbone interact. energy: -2.209 local terms energy: -103.738857 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.077978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342925 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.004 local terms energy: -163.450587 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -566.902831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343503 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.301 local terms energy: -160.096821 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -43.662 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: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -542.544845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.530811 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.980 local terms energy: -150.855131 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -41.493 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -524.011742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.084305 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -141.545 Base-Backbone interact. energy: -1.416 local terms energy: -146.895696 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -508.795587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.795587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908049 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -144.453 Base-Backbone interact. energy: 1.850 local terms energy: -139.110991 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -476.790706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.066142 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -131.390 Base-Backbone interact. energy: 0.015 local terms energy: -135.958633 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -488.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.549277 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -132.848 Base-Backbone interact. energy: 1.138 local terms energy: -134.571953 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -458.238381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713479 (E_RNA) where: Base-Base interactions energy: -339.169 where: short stacking energy: -127.535 Base-Backbone interact. energy: -0.939 local terms energy: -126.605765 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 8.475 (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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -444.897497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.897497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.814038 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -120.177 Base-Backbone interact. energy: 0.075 local terms energy: -124.208730 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -408.162960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.162960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.795673 (E_RNA) where: Base-Base interactions energy: -301.359 where: short stacking energy: -105.240 Base-Backbone interact. energy: 1.388 local terms energy: -114.825028 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 6.633 (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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -604.563988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970382 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.001 local terms energy: -164.635589 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.740 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -561.036498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738976 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.341 local terms energy: -151.957225 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -537.600493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.600493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.786504 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.691 local terms energy: -149.317522 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -523.170675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.284563 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.352 local terms energy: -145.090529 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -487.341310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.588242 (E_RNA) where: Base-Base interactions energy: -359.402 where: short stacking energy: -135.876 Base-Backbone interact. energy: -1.089 local terms energy: -131.097295 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -499.369630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.369630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.354327 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -134.513 Base-Backbone interact. energy: 4.659 local terms energy: -140.207102 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -469.725458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.715361 (E_RNA) where: Base-Base interactions energy: -332.139 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.634 local terms energy: -139.942441 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 2.990 (S_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: 36 Temperature: 1.250000 Total energy: -475.240447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.240447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599604 (E_RNA) where: Base-Base interactions energy: -361.447 where: short stacking energy: -131.320 Base-Backbone interact. energy: 0.496 local terms energy: -115.648388 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -459.716103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.716103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.605169 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -128.532 Base-Backbone interact. energy: 0.168 local terms energy: -122.169431 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -401.209699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.209699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.979075 (E_RNA) where: Base-Base interactions energy: -303.065 where: short stacking energy: -113.986 Base-Backbone interact. energy: 2.366 local terms energy: -110.280124 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 9.769 (S_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: 37 Temperature: 0.900000 Total energy: -594.179848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264892 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.123 local terms energy: -162.294283 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -567.675370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887526 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -158.402 Base-Backbone interact. energy: 0.931 local terms energy: -154.658950 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -44.769 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: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -541.063237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.139494 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.612 local terms energy: -141.270373 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -520.545812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.545812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847363 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -142.366 Base-Backbone interact. energy: -1.013 local terms energy: -149.277029 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -483.888997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.888997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.634172 (E_RNA) where: Base-Base interactions energy: -342.663 where: short stacking energy: -130.663 Base-Backbone interact. energy: -1.012 local terms energy: -144.959195 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -486.668287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.239533 (E_RNA) where: Base-Base interactions energy: -356.689 where: short stacking energy: -133.040 Base-Backbone interact. energy: 0.549 local terms energy: -132.100053 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -464.868986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.868986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.291546 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -131.830 Base-Backbone interact. energy: -0.976 local terms energy: -123.254872 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 8.423 (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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -473.547481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.547481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.973960 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.851 local terms energy: -113.781282 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -428.162828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.162828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.414744 (E_RNA) where: Base-Base interactions energy: -323.542 where: short stacking energy: -108.072 Base-Backbone interact. energy: 2.034 local terms energy: -111.907422 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -408.365179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.365179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.325241 (E_RNA) where: Base-Base interactions energy: -308.061 where: short stacking energy: -99.929 Base-Backbone interact. energy: 0.630 local terms energy: -102.894671 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -593.679153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820797 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.000 local terms energy: -166.037540 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518774 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.823 local terms energy: -139.315587 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -44.710 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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -558.778632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342637 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -152.571 Base-Backbone interact. energy: 5.164 local terms energy: -151.967186 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -524.606268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.606268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528651 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -141.353 Base-Backbone interact. energy: -0.354 local terms energy: -145.450860 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 1.922 (S_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: 38 Temperature: 1.100000 Total energy: -515.603272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.603272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195752 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -148.045 Base-Backbone interact. energy: 0.444 local terms energy: -128.116694 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -34.399 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -489.152132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.152132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464158 (E_RNA) where: Base-Base interactions energy: -370.466 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.191 local terms energy: -123.807330 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -509.029312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.029312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843222 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.822 local terms energy: -127.435927 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -36.753 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -475.477505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.477505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.666134 (E_RNA) where: Base-Base interactions energy: -363.316 where: short stacking energy: -134.792 Base-Backbone interact. energy: -0.762 local terms energy: -118.588019 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 7.189 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -443.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.251936 (E_RNA) where: Base-Base interactions energy: -330.132 where: short stacking energy: -116.973 Base-Backbone interact. energy: 0.818 local terms energy: -115.938021 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -406.939659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.939659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.852260 (E_RNA) where: Base-Base interactions energy: -296.858 where: short stacking energy: -110.117 Base-Backbone interact. energy: 2.679 local terms energy: -115.673509 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -592.151508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301795 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.002 local terms energy: -161.206441 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.113 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -555.506998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297599 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.411 local terms energy: -146.657947 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -566.364131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973949 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.355 local terms energy: -151.619429 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -520.528123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180082 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.472 local terms energy: -137.064638 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -518.610926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.610926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.475774 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.513 local terms energy: -147.303500 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -498.821047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.821047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.761321 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -137.299 Base-Backbone interact. energy: 4.178 local terms energy: -136.515581 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -471.710883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.710883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.344193 (E_RNA) where: Base-Base interactions energy: -363.535 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.627 local terms energy: -119.182091 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 11.633 (S_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: 39 Temperature: 1.250000 Total energy: -460.067695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.067695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.148757 (E_RNA) where: Base-Base interactions energy: -346.285 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.724 local terms energy: -120.500465 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -430.944809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.944809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.215423 (E_RNA) where: Base-Base interactions energy: -329.437 where: short stacking energy: -108.028 Base-Backbone interact. energy: 1.463 local terms energy: -108.241198 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 5.271 (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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -396.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.343069 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.134 local terms energy: -94.070588 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 4.796 (S_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: 40 Temperature: 0.900000 Total energy: -595.973288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351827 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.442221 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -550.100390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888690 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.381 local terms energy: -145.946049 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 4.788 (S_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: 40 Temperature: 1.000000 Total energy: -569.224973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381014 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.383 local terms energy: -159.360706 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -45.505 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -526.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.804819 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.100 local terms energy: -135.802785 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -504.273786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.176272 (E_RNA) where: Base-Base interactions energy: -371.236 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.172 local terms energy: -134.768543 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -503.021801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.021801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391592 (E_RNA) where: Base-Base interactions energy: -369.699 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.905 local terms energy: -138.664142 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -473.584821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663915 (E_RNA) where: Base-Base interactions energy: -347.398 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.509 local terms energy: -133.757457 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -462.670269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.670269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.631033 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -128.009 Base-Backbone interact. energy: -1.058 local terms energy: -131.521327 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -439.132252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.132252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.226368 (E_RNA) where: Base-Base interactions energy: -319.364 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.595 local terms energy: -124.267348 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -377.945878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.442364 (E_RNA) where: Base-Base interactions energy: -280.276 where: short stacking energy: -108.200 Base-Backbone interact. energy: 0.469 local terms energy: -105.635760 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 7.496 (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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -600.789215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135245 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.172 local terms energy: -172.197638 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -564.931315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098433 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.164 local terms energy: -152.179082 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -541.493240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042425 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.417 local terms energy: -151.258583 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -510.071683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.071683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.997611 (E_RNA) where: Base-Base interactions energy: -372.364 where: short stacking energy: -137.561 Base-Backbone interact. energy: -1.107 local terms energy: -139.526648 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 2.926 (S_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: 41 Temperature: 1.100000 Total energy: -517.864495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157389 (E_RNA) where: Base-Base interactions energy: -381.695 where: short stacking energy: -142.424 Base-Backbone interact. energy: 1.384 local terms energy: -139.845928 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -473.597001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.764255 (E_RNA) where: Base-Base interactions energy: -353.795 where: short stacking energy: -134.299 Base-Backbone interact. energy: -2.251 local terms energy: -124.718170 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -503.682321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.682321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.950278 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.163 local terms energy: -133.886410 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -458.963601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.963601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.060524 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -121.027 Base-Backbone interact. energy: 0.600 local terms energy: -133.285592 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -427.693953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.973330 (E_RNA) where: Base-Base interactions energy: -328.673 where: short stacking energy: -116.860 Base-Backbone interact. energy: 0.472 local terms energy: -110.772749 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 11.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -411.349521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.349521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153220 (E_RNA) where: Base-Base interactions energy: -300.400 where: short stacking energy: -112.766 Base-Backbone interact. energy: 0.519 local terms energy: -114.272175 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -598.192011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353610 (E_RNA) where: Base-Base interactions energy: -436.691 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.001 local terms energy: -161.660899 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -570.528430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868477 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.971 local terms energy: -146.412629 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -45.065 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: 42 Temperature: 1.000000 Total energy: -548.215910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.215910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818996 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.467 local terms energy: -157.552302 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 5.603 (S_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: 42 Temperature: 1.050000 Total energy: -515.947737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.947737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890482 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -141.339 Base-Backbone interact. energy: 0.524 local terms energy: -134.698038 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -525.418569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.418569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.926569 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -141.928 Base-Backbone interact. energy: 0.052 local terms energy: -137.407098 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -475.558078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.558078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456888 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -128.768 Base-Backbone interact. energy: -1.425 local terms energy: -131.436035 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 3.899 (S_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: 42 Temperature: 1.200000 Total energy: -502.777333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194184 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.395 local terms energy: -138.938297 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -477.151660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.790087 (E_RNA) where: Base-Base interactions energy: -351.128 where: short stacking energy: -130.341 Base-Backbone interact. energy: -0.745 local terms energy: -128.544503 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -422.014271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.014271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.983344 (E_RNA) where: Base-Base interactions energy: -309.829 where: short stacking energy: -111.859 Base-Backbone interact. energy: -0.077 local terms energy: -119.077142 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -398.627157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.627157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.870784 (E_RNA) where: Base-Base interactions energy: -307.790 where: short stacking energy: -95.867 Base-Backbone interact. energy: 4.765 local terms energy: -101.846483 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -598.983219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406545 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.005 local terms energy: -173.063394 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -557.308173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073756 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.357 local terms energy: -149.196876 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -562.849123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.281263 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.239 local terms energy: -158.567021 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -526.726866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707103 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.382 local terms energy: -141.861882 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -520.313165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.313165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.677407 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.428 local terms energy: -125.850191 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -36.226 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -477.928168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.928168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584357 (E_RNA) where: Base-Base interactions energy: -350.938 where: short stacking energy: -134.143 Base-Backbone interact. energy: -1.701 local terms energy: -132.944634 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -498.175263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.175263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.938889 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -137.774 Base-Backbone interact. energy: 0.953 local terms energy: -128.792669 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -468.949930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.114041 (E_RNA) where: Base-Base interactions energy: -345.154 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.332 local terms energy: -133.689385 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -423.303152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.303152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.556674 (E_RNA) where: Base-Base interactions energy: -320.481 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.255 local terms energy: -113.820485 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -369.767388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.767388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.969510 (E_RNA) where: Base-Base interactions energy: -272.859 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.830 local terms energy: -103.280468 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -595.786072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132988 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -175.409 Base-Backbone interact. energy: -0.018 local terms energy: -159.687498 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -562.045325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.221944 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.749 local terms energy: -143.461527 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -552.001108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220025 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.381 local terms energy: -149.761103 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -45.806 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -532.671023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.050552 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.325 local terms energy: -138.775696 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -512.382068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.382068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.801774 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -139.714 Base-Backbone interact. energy: 1.658 local terms energy: -131.536522 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.888 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -486.788391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513170 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -131.625 Base-Backbone interact. energy: 1.033 local terms energy: -125.986186 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -509.091163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.091163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493337 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.289 local terms energy: -128.758567 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -464.216741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.686384 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -125.379 Base-Backbone interact. energy: -1.068 local terms energy: -127.398179 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 6.470 (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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -395.038840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.038840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.501667 (E_RNA) where: Base-Base interactions energy: -300.397 where: short stacking energy: -97.632 Base-Backbone interact. energy: 2.992 local terms energy: -103.096675 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 5.463 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -401.569259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.569259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.328490 (E_RNA) where: Base-Base interactions energy: -296.327 where: short stacking energy: -109.714 Base-Backbone interact. energy: -0.188 local terms energy: -117.799867 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -597.419186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763232 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.217 local terms energy: -168.406372 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -556.965883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193034 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -149.133 Base-Backbone interact. energy: -1.376 local terms energy: -156.388366 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -556.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780324 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -155.273 Base-Backbone interact. energy: -1.175 local terms energy: -147.375067 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -529.956441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.956441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441697 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -141.119 Base-Backbone interact. energy: 1.218 local terms energy: -137.832143 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -510.441277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.441277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280262 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.589 local terms energy: -148.420234 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 2.839 (S_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: 45 Temperature: 1.150000 Total energy: -509.927817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.503554 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.091 local terms energy: -133.794983 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -480.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756418 (E_RNA) where: Base-Base interactions energy: -351.062 where: short stacking energy: -133.162 Base-Backbone interact. energy: -1.493 local terms energy: -136.201223 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -427.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100207 (E_RNA) where: Base-Base interactions energy: -314.193 where: short stacking energy: -117.363 Base-Backbone interact. energy: 1.024 local terms energy: -118.931389 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 4.240 (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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -445.600605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.600605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.669057 (E_RNA) where: Base-Base interactions energy: -335.317 where: short stacking energy: -121.075 Base-Backbone interact. energy: -1.754 local terms energy: -116.946878 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -402.117528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.117528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.702961 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -113.371 Base-Backbone interact. energy: 1.262 local terms energy: -106.348992 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 7.585 (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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -593.495754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580613 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -161.140961 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.505 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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -572.001921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343343 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.374 local terms energy: -151.230790 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -543.309930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.309930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607258 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -148.525 Base-Backbone interact. energy: 0.085 local terms energy: -143.599038 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -536.479869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.367517 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.638 local terms energy: -140.354499 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -521.389327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.289221 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.221 local terms energy: -141.325426 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -39.230 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -509.103901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.103901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267054 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.250 local terms energy: -125.437588 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -479.270544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.594122 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.032 local terms energy: -130.117849 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -428.079694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.079694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.725462 (E_RNA) where: Base-Base interactions energy: -315.773 where: short stacking energy: -110.981 Base-Backbone interact. energy: 2.375 local terms energy: -118.328124 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -460.314610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.082908 (E_RNA) where: Base-Base interactions energy: -349.340 where: short stacking energy: -134.185 Base-Backbone interact. energy: -2.170 local terms energy: -115.680652 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -403.352684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.352684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.647006 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -100.960 Base-Backbone interact. energy: 0.718 local terms energy: -130.859391 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -596.948968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348790 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.008 local terms energy: -169.745968 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -546.678202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216853 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -146.566 Base-Backbone interact. energy: 4.473 local terms energy: -149.472972 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -569.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536814 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.193 local terms energy: -157.385908 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -524.310516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.310516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.657008 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -138.227 Base-Backbone interact. energy: 3.865 local terms energy: -148.447583 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -511.539875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.539875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.741451 (E_RNA) where: Base-Base interactions energy: -375.451 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.315 local terms energy: -139.463318 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -492.552994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.552994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.648240 (E_RNA) where: Base-Base interactions energy: -356.469 where: short stacking energy: -139.338 Base-Backbone interact. energy: -1.176 local terms energy: -140.002948 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -519.958159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.958159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504757 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.351 local terms energy: -135.300260 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -455.791771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.592138 (E_RNA) where: Base-Base interactions energy: -340.630 where: short stacking energy: -123.260 Base-Backbone interact. energy: 1.442 local terms energy: -125.404386 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -412.889040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.889040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.427141 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -115.890 Base-Backbone interact. energy: 3.592 local terms energy: -99.182494 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 3.538 (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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -385.158708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.158708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147607 (E_RNA) where: Base-Base interactions energy: -291.111 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.080 local terms energy: -101.812858 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -590.277701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610215 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.005 local terms energy: -159.666431 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -552.408055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642425 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.187 local terms energy: -141.406227 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -571.320447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669490 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.239 local terms energy: -151.384448 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -45.774 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -519.716208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.461191 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.080 local terms energy: -139.235013 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -488.925174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.925174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.872988 (E_RNA) where: Base-Base interactions energy: -352.926 where: short stacking energy: -128.088 Base-Backbone interact. energy: -1.009 local terms energy: -142.938712 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -520.394539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.972688 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.650 local terms energy: -146.738810 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -522.316089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.316089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.247276 (E_RNA) where: Base-Base interactions energy: -390.546 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.453 local terms energy: -134.247559 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -458.928235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.928235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688930 (E_RNA) where: Base-Base interactions energy: -333.211 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.894 local terms energy: -131.846697 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -428.223610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.223610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.260516 (E_RNA) where: Base-Base interactions energy: -326.634 where: short stacking energy: -112.927 Base-Backbone interact. energy: 2.993 local terms energy: -105.619753 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -409.838103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.838103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.498093 (E_RNA) where: Base-Base interactions energy: -317.599 where: short stacking energy: -112.877 Base-Backbone interact. energy: 0.557 local terms energy: -106.780213 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 13.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -590.652634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992145 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.002 local terms energy: -159.543283 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -575.301180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493044 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.618 local terms energy: -160.468907 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.146 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: 49 Temperature: 1.000000 Total energy: -542.894816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749089 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.569 local terms energy: -146.322765 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -502.675045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.481863 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -142.150 Base-Backbone interact. energy: -1.311 local terms energy: -116.917962 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -521.903774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.196907 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -132.137 Base-Backbone interact. energy: 0.371 local terms energy: -143.364229 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -537.668194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.355883 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -153.313 Base-Backbone interact. energy: -1.917 local terms energy: -141.293072 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -512.173087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323184 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.860 local terms energy: -139.323431 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 2.150 (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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -425.909593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.860506 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -104.275 Base-Backbone interact. energy: 2.664 local terms energy: -121.586822 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -470.035662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.035662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.282838 (E_RNA) where: Base-Base interactions energy: -353.113 where: short stacking energy: -137.792 Base-Backbone interact. energy: -1.913 local terms energy: -120.256542 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -413.050413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.050413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.275356 (E_RNA) where: Base-Base interactions energy: -318.006 where: short stacking energy: -119.736 Base-Backbone interact. energy: 1.896 local terms energy: -102.165100 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -599.936792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202915 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.124 local terms energy: -162.972755 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.730 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -578.745768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.745768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.950361 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.186 local terms energy: -159.375783 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -545.361420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574575 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.728 local terms energy: -140.240826 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -40.071 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: 50 Temperature: 1.050000 Total energy: -504.226035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.226035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.225358 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -132.926 Base-Backbone interact. energy: -1.389 local terms energy: -144.012996 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -533.061498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.362504 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -141.065 Base-Backbone interact. energy: 0.899 local terms energy: -151.784997 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 3.301 (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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -516.761978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.761978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542501 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.231 local terms energy: -135.498036 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -494.482614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948675 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.434 local terms energy: -142.946056 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.862 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -424.882073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.882073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.358959 (E_RNA) where: Base-Base interactions energy: -310.488 where: short stacking energy: -108.707 Base-Backbone interact. energy: 1.176 local terms energy: -120.047404 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -469.795697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.795697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.427920 (E_RNA) where: Base-Base interactions energy: -345.408 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.928 local terms energy: -128.091531 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 4.632 (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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -425.846070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.846070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.820322 (E_RNA) where: Base-Base interactions energy: -322.870 where: short stacking energy: -123.461 Base-Backbone interact. energy: 1.889 local terms energy: -116.035077 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -594.959175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319805 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.010 local terms energy: -158.239283 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.661 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -577.635447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829004 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -159.060 Base-Backbone interact. energy: 0.100 local terms energy: -163.160658 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -46.660 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: 51 Temperature: 1.000000 Total energy: -542.115394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.385115 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.496 local terms energy: -153.852248 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -530.395204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.395204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.571945 (E_RNA) where: Base-Base interactions energy: -390.543 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.362 local terms energy: -141.667244 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -506.831192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129620 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -134.058 Base-Backbone interact. energy: -1.091 local terms energy: -143.605882 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 6.298 (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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -536.300211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965103 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.965 local terms energy: -144.632192 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 4.665 (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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.541406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438107 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.779 local terms energy: -142.833636 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -489.720118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.720118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.079424 (E_RNA) where: Base-Base interactions energy: -358.705 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.743 local terms energy: -137.630910 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -418.601560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.601560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.960860 (E_RNA) where: Base-Base interactions energy: -323.690 where: short stacking energy: -117.227 Base-Backbone interact. energy: 0.065 local terms energy: -97.336044 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -414.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.065929 (E_RNA) where: Base-Base interactions energy: -309.960 where: short stacking energy: -118.283 Base-Backbone interact. energy: -0.833 local terms energy: -114.923769 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -592.929407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177180 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.046 local terms energy: -158.839242 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.836 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -578.934900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.405616 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.774 local terms energy: -158.043815 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -542.613440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.613440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608515 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.358 local terms energy: -153.512535 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -535.381402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.381402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231105 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.405 local terms energy: -147.041896 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -550.984251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.984251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010112 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.812 local terms energy: -142.327276 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -491.302595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.302595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.242233 (E_RNA) where: Base-Base interactions energy: -366.524 where: short stacking energy: -145.492 Base-Backbone interact. energy: -1.125 local terms energy: -128.665440 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -475.908752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.908752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.962800 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -132.045 Base-Backbone interact. energy: 0.173 local terms energy: -124.128621 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -39.801 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -506.823861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.823861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614646 (E_RNA) where: Base-Base interactions energy: -373.581 where: short stacking energy: -142.586 Base-Backbone interact. energy: 0.481 local terms energy: -136.377314 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -440.425346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.425346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.236832 (E_RNA) where: Base-Base interactions energy: -321.389 where: short stacking energy: -113.835 Base-Backbone interact. energy: 2.370 local terms energy: -123.217794 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -418.723034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.723034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.299945 (E_RNA) where: Base-Base interactions energy: -315.027 where: short stacking energy: -115.761 Base-Backbone interact. energy: 1.803 local terms energy: -114.577258 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -598.841220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.066480 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.004 local terms energy: -163.929400 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.865 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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -573.529724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795713 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.864 local terms energy: -145.346378 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -544.805312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.805312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219031 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -139.898 Base-Backbone interact. energy: 2.127 local terms energy: -149.411848 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 2.414 (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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -561.044480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327249 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.602 local terms energy: -145.229893 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -531.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123413 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -143.057 Base-Backbone interact. energy: 0.848 local terms energy: -140.865944 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -485.989309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.989309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755226 (E_RNA) where: Base-Base interactions energy: -357.148 where: short stacking energy: -132.585 Base-Backbone interact. energy: 0.154 local terms energy: -133.463225 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -480.198495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.198495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.072898 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -123.107 Base-Backbone interact. energy: 1.061 local terms energy: -134.347535 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -502.749905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.301622 (E_RNA) where: Base-Base interactions energy: -374.304 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.920 local terms energy: -130.077200 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -363.811320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.811320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.484209 (E_RNA) where: Base-Base interactions energy: -268.356 where: short stacking energy: -95.677 Base-Backbone interact. energy: 0.043 local terms energy: -103.170750 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 7.673 (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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -412.414019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.414019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.539455 (E_RNA) where: Base-Base interactions energy: -303.358 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.897 local terms energy: -113.284709 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -583.061246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362640 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.167 local terms energy: -159.384111 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -590.288757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429143 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.001 local terms energy: -160.011073 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.235 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -556.911586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065420 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -154.765 Base-Backbone interact. energy: -1.557 local terms energy: -143.488256 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.533 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -547.201102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.201102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.619274 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -146.483 Base-Backbone interact. energy: -1.001 local terms energy: -147.957849 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -517.825880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.397909 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -145.416 Base-Backbone interact. energy: 0.687 local terms energy: -139.232815 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -516.881708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510986 (E_RNA) where: Base-Base interactions energy: -374.171 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.782 local terms energy: -144.557936 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -510.453901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.453901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279194 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -146.970 Base-Backbone interact. energy: -0.799 local terms energy: -129.568808 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -456.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914494 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -119.351 Base-Backbone interact. energy: -0.258 local terms energy: -140.633324 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -416.066357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.066357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.235649 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -112.062 Base-Backbone interact. energy: 3.557 local terms energy: -107.007852 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -345.992640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.992640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.934099 (E_RNA) where: Base-Base interactions energy: -261.743 where: short stacking energy: -82.187 Base-Backbone interact. energy: 1.296 local terms energy: -90.487154 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -580.902486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.902486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168980 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.697 local terms energy: -154.777673 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -43.577 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: 55 Temperature: 0.950000 Total energy: -593.826429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.826429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014114 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.001 local terms energy: -162.776825 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -548.856199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.856199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.013495 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.624 local terms energy: -144.220844 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -42.874 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -536.840451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276615 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -141.457 Base-Backbone interact. energy: -1.478 local terms energy: -141.822632 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -37.512 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -533.028033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.028033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545081 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.404 local terms energy: -151.327560 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -524.214442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.214442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.504094 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.716 local terms energy: -145.095716 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -502.161742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.161742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.164977 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.366 local terms energy: -132.152288 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -472.937183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.937183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.442709 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.942 local terms energy: -131.956887 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -425.027295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.027295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280480 (E_RNA) where: Base-Base interactions energy: -311.879 where: short stacking energy: -113.435 Base-Backbone interact. energy: 1.446 local terms energy: -120.370498 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -348.922757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.922757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.347378 (E_RNA) where: Base-Base interactions energy: -248.780 where: short stacking energy: -98.783 Base-Backbone interact. energy: 1.319 local terms energy: -111.886295 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -604.936055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.197009 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.000 local terms energy: -157.854141 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -51.890 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -579.545378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863463 (E_RNA) where: Base-Base interactions energy: -413.119 where: short stacking energy: -156.942 Base-Backbone interact. energy: -1.127 local terms energy: -165.618411 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -550.928682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453202 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.704 local terms energy: -145.016209 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 2.525 (S_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: 56 Temperature: 1.050000 Total energy: -555.192337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282081 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.824 local terms energy: -147.954662 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -44.446 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -532.580571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.580571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.824485 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.683 local terms energy: -141.561311 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -515.623072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.623072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.501029 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -140.657 Base-Backbone interact. energy: 1.942 local terms energy: -138.867432 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -484.835850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.835850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.181881 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -131.642 Base-Backbone interact. energy: -1.141 local terms energy: -130.033495 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 5.346 (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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -482.335073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.335073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.215409 (E_RNA) where: Base-Base interactions energy: -356.719 where: short stacking energy: -129.540 Base-Backbone interact. energy: 0.266 local terms energy: -129.762260 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 3.880 (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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -401.388364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.388364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.432536 (E_RNA) where: Base-Base interactions energy: -309.199 where: short stacking energy: -115.008 Base-Backbone interact. energy: -1.163 local terms energy: -98.070884 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -384.896530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.760119 (E_RNA) where: Base-Base interactions energy: -283.966 where: short stacking energy: -99.801 Base-Backbone interact. energy: 1.347 local terms energy: -110.140426 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -601.813628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001439 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.000 local terms energy: -168.825269 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -549.236053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.236053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.390449 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.493 local terms energy: -143.772251 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -559.137988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379105 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.504 local terms energy: -149.130746 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -560.590039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664057 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.448 local terms energy: -148.359097 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -527.180674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.180674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098367 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.565 local terms energy: -131.879506 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -43.488 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -499.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.992686 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -141.705 Base-Backbone interact. energy: 0.912 local terms energy: -139.771555 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -39.659 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -469.146011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.146011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.667212 (E_RNA) where: Base-Base interactions energy: -341.693 where: short stacking energy: -129.710 Base-Backbone interact. energy: -2.154 local terms energy: -131.820988 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 6.521 (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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -498.858220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.858220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.184396 (E_RNA) where: Base-Base interactions energy: -379.751 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.570 local terms energy: -127.862597 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 9.326 (S_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: 57 Temperature: 1.300000 Total energy: -395.580373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.580373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.876844 (E_RNA) where: Base-Base interactions energy: -291.537 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.231 local terms energy: -111.259593 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -417.424231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.940727 (E_RNA) where: Base-Base interactions energy: -304.166 where: short stacking energy: -111.136 Base-Backbone interact. energy: 1.320 local terms energy: -120.095109 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -598.813735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904297 (E_RNA) where: Base-Base interactions energy: -441.165 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.002 local terms energy: -157.737778 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.273 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -544.267750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.267750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430568 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -143.696 Base-Backbone interact. energy: 0.902 local terms energy: -152.554836 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -557.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930761 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -153.252 Base-Backbone interact. energy: 1.120 local terms energy: -157.747785 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -556.438447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550208 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.190 local terms energy: -139.056028 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -543.337770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458948 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -157.399 Base-Backbone interact. energy: 1.047 local terms energy: -135.542925 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -526.320020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.320020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740174 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -146.640 Base-Backbone interact. energy: 1.507 local terms energy: -137.214645 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -502.720266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.720266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.181698 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.920 local terms energy: -124.415345 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -486.515459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.515459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.490109 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.174 local terms energy: -122.108196 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -417.607582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.607582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.392257 (E_RNA) where: Base-Base interactions energy: -320.741 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.128 local terms energy: -102.522919 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -414.905484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.138341 (E_RNA) where: Base-Base interactions energy: -317.903 where: short stacking energy: -110.339 Base-Backbone interact. energy: -0.062 local terms energy: -101.173332 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -595.775444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940193 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.634685 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -568.692963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076186 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.349 local terms energy: -154.445446 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -45.006 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -545.157630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.877001 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.547 local terms energy: -150.672038 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -41.823 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -556.414726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901796 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.579 local terms energy: -144.527809 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -543.034296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.200983 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.091 local terms energy: -146.823289 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.758 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -519.767546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.240460 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -144.226 Base-Backbone interact. energy: 0.839 local terms energy: -133.999062 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -496.725613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.725613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.532049 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.847 local terms energy: -130.562452 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -40.771 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -462.976659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.976659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.922760 (E_RNA) where: Base-Base interactions energy: -346.919 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.695 local terms energy: -119.308546 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -428.404174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.404174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.951424 (E_RNA) where: Base-Base interactions energy: -329.390 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.287 local terms energy: -101.944521 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -439.720163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.720163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.326692 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -128.454 Base-Backbone interact. energy: 4.841 local terms energy: -109.054439 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -577.611485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724496 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.775 local terms energy: -145.834699 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -46.633 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -592.982080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226324 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.003 local terms energy: -158.547807 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -558.522596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935381 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.218 local terms energy: -148.791480 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -537.460003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.460003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.810206 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -146.051 Base-Backbone interact. energy: 1.198 local terms energy: -135.520395 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -37.206 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -547.564785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.789336 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.209 local terms energy: -151.082712 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -43.910 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.481762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139719 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.206 local terms energy: -137.582950 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -499.663790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.431066 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.588 local terms energy: -121.452812 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -451.808177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.808177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.386347 (E_RNA) where: Base-Base interactions energy: -332.890 where: short stacking energy: -120.708 Base-Backbone interact. energy: 0.780 local terms energy: -126.276545 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -442.004256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.004256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.931979 (E_RNA) where: Base-Base interactions energy: -340.643 where: short stacking energy: -129.507 Base-Backbone interact. energy: 5.382 local terms energy: -109.051785 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -419.506597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.506597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.395914 (E_RNA) where: Base-Base interactions energy: -319.417 where: short stacking energy: -114.731 Base-Backbone interact. energy: 3.911 local terms energy: -107.889820 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -580.200619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816289 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.211 local terms energy: -160.714614 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -593.380093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512139 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.000 local terms energy: -161.833726 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -46.955 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -566.541454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967429 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -154.185 Base-Backbone interact. energy: -1.145 local terms energy: -153.724686 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -557.427007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929393 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.286 local terms energy: -154.017264 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -525.063732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.063732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907370 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -147.149 Base-Backbone interact. energy: -1.589 local terms energy: -140.223356 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -505.265042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339672 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -145.497 Base-Backbone interact. energy: -1.063 local terms energy: -138.744621 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -41.762 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -498.111012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.111012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.047195 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.655 local terms energy: -131.953649 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -452.822100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.822100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.435213 (E_RNA) where: Base-Base interactions energy: -334.093 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.708 local terms energy: -126.633668 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -439.469820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.469820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.428674 (E_RNA) where: Base-Base interactions energy: -322.210 where: short stacking energy: -107.542 Base-Backbone interact. energy: -0.165 local terms energy: -119.054317 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -395.523192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.523192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.233739 (E_RNA) where: Base-Base interactions energy: -297.020 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.850 local terms energy: -112.360437 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -595.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678414 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.004 local terms energy: -163.571732 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -571.031816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.031816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242064 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.387 local terms energy: -146.576272 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -572.953921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.235571 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -158.423 Base-Backbone interact. energy: -1.453 local terms energy: -153.730450 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -554.054071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222897 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.426 local terms energy: -141.459393 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -519.470402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.470402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.026446 (E_RNA) where: Base-Base interactions energy: -374.762 where: short stacking energy: -136.995 Base-Backbone interact. energy: 0.322 local terms energy: -147.586685 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -494.110772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.110772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.438314 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -139.523 Base-Backbone interact. energy: 0.530 local terms energy: -128.886030 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -510.803337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.803337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.232386 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -137.081 Base-Backbone interact. energy: 8.107 local terms energy: -134.271902 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -453.521842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.521842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.543074 (E_RNA) where: Base-Base interactions energy: -338.582 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.367 local terms energy: -119.593498 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -391.574477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.574477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.443655 (E_RNA) where: Base-Base interactions energy: -282.442 where: short stacking energy: -102.986 Base-Backbone interact. energy: 1.096 local terms energy: -115.214766 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -403.866633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.866633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.349842 (E_RNA) where: Base-Base interactions energy: -303.060 where: short stacking energy: -105.807 Base-Backbone interact. energy: -1.092 local terms energy: -104.198111 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -602.791000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970032 (E_RNA) where: Base-Base interactions energy: -444.773 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.001 local terms energy: -158.196659 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -583.343308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.343308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632343 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.211 local terms energy: -157.488008 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -46.447 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -568.914438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060130 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -153.296 Base-Backbone interact. energy: 2.687 local terms energy: -151.500376 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -46.524 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -558.899750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176959 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.739 local terms energy: -152.636992 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -519.914602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.914602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339570 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -143.414 Base-Backbone interact. energy: 1.073 local terms energy: -135.062465 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -511.491055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.491055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928828 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.692 local terms energy: -146.472370 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -500.177732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.177732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.652977 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -133.822 Base-Backbone interact. energy: -1.225 local terms energy: -126.528330 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -457.179433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.179433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731302 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -125.589 Base-Backbone interact. energy: -0.834 local terms energy: -140.265995 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -388.767348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312868 (E_RNA) where: Base-Base interactions energy: -283.388 where: short stacking energy: -99.671 Base-Backbone interact. energy: 0.986 local terms energy: -112.910171 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -386.807372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.807372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.195301 (E_RNA) where: Base-Base interactions energy: -279.055 where: short stacking energy: -104.180 Base-Backbone interact. energy: 0.136 local terms energy: -114.276391 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 6.388 (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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -597.340520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590562 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.000 local terms energy: -168.698715 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -49.615 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -579.995245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361514 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.167 local terms energy: -153.228342 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -45.441 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -569.649769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889119 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.316 local terms energy: -153.255885 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -564.070134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217285 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.470 local terms energy: -152.213338 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -43.440 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -518.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.248848 (E_RNA) where: Base-Base interactions energy: -376.428 where: short stacking energy: -145.336 Base-Backbone interact. energy: 0.651 local terms energy: -145.471659 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -516.356147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.356147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.896761 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.441 local terms energy: -131.618989 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -510.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.327623 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -130.292 Base-Backbone interact. energy: 0.777 local terms energy: -145.730612 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -456.815928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.815928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.610257 (E_RNA) where: Base-Base interactions energy: -337.853 where: short stacking energy: -122.824 Base-Backbone interact. energy: -2.463 local terms energy: -122.294381 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -392.111696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.111696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.374502 (E_RNA) where: Base-Base interactions energy: -278.463 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.567 local terms energy: -119.344482 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -371.392455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.392455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.066997 (E_RNA) where: Base-Base interactions energy: -273.651 where: short stacking energy: -110.360 Base-Backbone interact. energy: 0.409 local terms energy: -105.824521 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -596.292878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.458136 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.042 local terms energy: -165.395814 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -578.511012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705921 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.397 local terms energy: -157.837424 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -574.729398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157823 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.226 local terms energy: -157.242384 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -563.333518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630473 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.393 local terms energy: -148.563280 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -521.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.932917 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -143.010 Base-Backbone interact. energy: 0.352 local terms energy: -140.894837 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 2.173 (S_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: 65 Temperature: 1.150000 Total energy: -528.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416301 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.895 local terms energy: -141.492153 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -520.497712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.961962 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.443 local terms energy: -133.560482 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 2.464 (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: 65 Temperature: 1.250000 Total energy: -458.622777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.622777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414247 (E_RNA) where: Base-Base interactions energy: -336.380 where: short stacking energy: -127.851 Base-Backbone interact. energy: -2.111 local terms energy: -129.923407 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -406.791659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.791659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.975307 (E_RNA) where: Base-Base interactions energy: -306.339 where: short stacking energy: -110.781 Base-Backbone interact. energy: -0.154 local terms energy: -107.613893 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -389.449740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579127 (E_RNA) where: Base-Base interactions energy: -286.010 where: short stacking energy: -98.867 Base-Backbone interact. energy: 7.107 local terms energy: -116.470267 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -583.832583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053518 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.027 local terms energy: -163.358742 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -592.840069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146975 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.242637 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -563.144353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.144353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387236 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.165 local terms energy: -158.248140 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -45.885 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -567.677379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991398 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.372 local terms energy: -151.164493 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -513.154568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.154568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.655165 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.244 local terms energy: -124.947669 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -512.815505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920907 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.438 local terms energy: -130.604702 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -502.632906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.632906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.782793 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -142.137 Base-Backbone interact. energy: 0.847 local terms energy: -130.790942 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 5.150 (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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -463.616925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.616925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.877132 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -127.152 Base-Backbone interact. energy: -1.452 local terms energy: -119.552687 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 4.260 (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: 66 Temperature: 1.300000 Total energy: -375.484904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.484904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.977038 (E_RNA) where: Base-Base interactions energy: -273.018 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.571 local terms energy: -109.388474 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -386.865769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.865769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.404674 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -103.421 Base-Backbone interact. energy: 0.621 local terms energy: -92.593564 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 5.539 (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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -577.722096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821893 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -163.120 Base-Backbone interact. energy: 0.088 local terms energy: -149.996550 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -586.778438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.778438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091031 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.335 local terms energy: -154.366861 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -568.262356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.262356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583465 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.510 local terms energy: -147.339301 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -46.102 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -564.174756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.541109 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.447 local terms energy: -156.443216 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -522.058126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.787772 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -137.948 Base-Backbone interact. energy: 2.119 local terms energy: -150.054503 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 4.730 (S_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: 67 Temperature: 1.150000 Total energy: -512.358744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704082 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -138.893 Base-Backbone interact. energy: 0.418 local terms energy: -132.027271 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -510.772261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813382 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.998 local terms energy: -134.727694 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -475.086290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.848830 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -133.105 Base-Backbone interact. energy: 1.376 local terms energy: -125.019531 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -411.628355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.628355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.211129 (E_RNA) where: Base-Base interactions energy: -304.220 where: short stacking energy: -105.259 Base-Backbone interact. energy: 0.528 local terms energy: -111.518932 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -409.051093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.051093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.855580 (E_RNA) where: Base-Base interactions energy: -297.428 where: short stacking energy: -124.028 Base-Backbone interact. energy: 0.272 local terms energy: -118.699906 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 6.804 (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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.488189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811595 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.239 local terms energy: -168.919044 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -576.703176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932110 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -156.193 Base-Backbone interact. energy: 0.293 local terms energy: -156.031168 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -561.946247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.946247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234230 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.286 local terms energy: -149.175798 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -570.434307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.434307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654427 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.023 local terms energy: -161.029429 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -45.035 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: 68 Temperature: 1.100000 Total energy: -506.871679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.461042 (E_RNA) where: Base-Base interactions energy: -371.761 where: short stacking energy: -133.391 Base-Backbone interact. energy: -1.129 local terms energy: -138.570444 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -527.438472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937816 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -139.072 Base-Backbone interact. energy: 0.375 local terms energy: -148.033064 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -501.527255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756359 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.537 local terms energy: -123.753698 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -467.698733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.698733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.363835 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.893 local terms energy: -116.498810 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -459.371383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.371383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.427763 (E_RNA) where: Base-Base interactions energy: -342.368 where: short stacking energy: -128.984 Base-Backbone interact. energy: 0.608 local terms energy: -121.667982 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -384.236424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.236424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.443029 (E_RNA) where: Base-Base interactions energy: -305.138 where: short stacking energy: -107.788 Base-Backbone interact. energy: 2.840 local terms energy: -87.144360 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -606.037758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284767 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.044 local terms energy: -172.736911 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -569.273075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.273075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.418915 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.796 local terms energy: -155.319370 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -44.776 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -567.685776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898747 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -156.675 Base-Backbone interact. energy: 0.042 local terms energy: -156.958122 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -45.732 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -564.140858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582291 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.270 local terms energy: -155.429233 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -514.220323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607005 (E_RNA) where: Base-Base interactions energy: -383.845 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.600 local terms energy: -135.162009 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -525.990147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.990147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785316 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -142.347 Base-Backbone interact. energy: 1.445 local terms energy: -139.303655 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.795 (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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -522.257840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.257840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.631766 (E_RNA) where: Base-Base interactions energy: -382.419 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.305 local terms energy: -143.907980 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -491.634846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.634846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.181228 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -139.116 Base-Backbone interact. energy: 0.715 local terms energy: -130.844075 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -473.826220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.826220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.669554 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -138.445 Base-Backbone interact. energy: -1.534 local terms energy: -121.339586 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -413.643915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.643915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.925452 (E_RNA) where: Base-Base interactions energy: -320.121 where: short stacking energy: -109.646 Base-Backbone interact. energy: 0.690 local terms energy: -98.494506 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -594.772778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.996021 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.002 local terms energy: -166.815366 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.112 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -567.632066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896880 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.678 local terms energy: -152.504124 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -566.502353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756691 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.008 local terms energy: -146.250446 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -566.990143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.990143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407701 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.401 local terms energy: -146.604415 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -509.282749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.282749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877625 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.535 local terms energy: -137.499547 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -504.573763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.573763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.845318 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.936 local terms energy: -128.893001 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.272 (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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -504.456135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.456135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.353210 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.579 local terms energy: -128.014151 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -491.716909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.968177 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -131.583 Base-Backbone interact. energy: 1.478 local terms energy: -112.056749 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -488.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.502227 (E_RNA) where: Base-Base interactions energy: -362.358 where: short stacking energy: -135.780 Base-Backbone interact. energy: 0.320 local terms energy: -129.464240 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 3.323 (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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -406.244958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.244958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.335872 (E_RNA) where: Base-Base interactions energy: -295.351 where: short stacking energy: -109.735 Base-Backbone interact. energy: 5.712 local terms energy: -124.696534 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -600.285116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462832 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.041 local terms energy: -167.433363 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -576.182392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141760 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.198 local terms energy: -159.006388 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -567.378288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536577 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.352 local terms energy: -155.607369 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -563.648838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978146 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.625 local terms energy: -150.923324 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -520.909679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.909679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902815 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.591 local terms energy: -148.684047 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -509.550095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.550095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.507551 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -144.841 Base-Backbone interact. energy: 1.711 local terms energy: -126.052939 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -513.051425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.051425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.171504 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -150.824 Base-Backbone interact. energy: 1.877 local terms energy: -141.346340 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -470.592961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.592961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.191101 (E_RNA) where: Base-Base interactions energy: -347.086 where: short stacking energy: -128.168 Base-Backbone interact. energy: -1.773 local terms energy: -124.331645 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -473.251084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.251084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.835970 (E_RNA) where: Base-Base interactions energy: -347.503 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.364 local terms energy: -127.969858 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.663 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -381.025015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.025015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.665167 (E_RNA) where: Base-Base interactions energy: -278.194 where: short stacking energy: -97.849 Base-Backbone interact. energy: -0.175 local terms energy: -108.398558 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -604.064813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508367 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.002 local terms energy: -169.149356 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -52.445 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: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -573.917468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952350 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.556 local terms energy: -159.792398 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -44.682 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -571.767071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975699 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.346 local terms energy: -151.935267 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -563.992436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.605170 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.962 local terms energy: -159.762879 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -519.257402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.257402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.039940 (E_RNA) where: Base-Base interactions energy: -379.286 where: short stacking energy: -132.834 Base-Backbone interact. energy: 0.201 local terms energy: -140.955054 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -513.089907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.089907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.709746 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -139.843 Base-Backbone interact. energy: -1.216 local terms energy: -129.530431 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -522.986479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.986479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.236755 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -135.844 Base-Backbone interact. energy: 2.013 local terms energy: -147.468727 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -466.607027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.837285 (E_RNA) where: Base-Base interactions energy: -350.336 where: short stacking energy: -131.713 Base-Backbone interact. energy: -1.147 local terms energy: -120.354477 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -477.293564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.728009 (E_RNA) where: Base-Base interactions energy: -359.223 where: short stacking energy: -130.819 Base-Backbone interact. energy: 1.714 local terms energy: -121.219211 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -397.020852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.020852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862018 (E_RNA) where: Base-Base interactions energy: -292.443 where: short stacking energy: -100.638 Base-Backbone interact. energy: 0.845 local terms energy: -113.263047 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 7.841 (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: 73 Temperature: 0.900000 Total energy: -597.686596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990151 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.002 local terms energy: -166.385782 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.878 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -568.868276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077738 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.405 local terms energy: -149.320182 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -567.400951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657653 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.299 local terms energy: -156.188644 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -534.819743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.819743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063582 (E_RNA) where: Base-Base interactions energy: -397.373 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.726 local terms energy: -136.964636 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -38.952 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -555.768669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086335 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.252 local terms energy: -149.985312 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -523.922223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719512 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -143.196 Base-Backbone interact. energy: 0.043 local terms energy: -131.728792 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -518.164268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.164268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.399985 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.508 local terms energy: -140.235258 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -479.155177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.155177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.317717 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -130.956 Base-Backbone interact. energy: -1.438 local terms energy: -125.221451 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -467.104632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.104632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.989620 (E_RNA) where: Base-Base interactions energy: -344.244 where: short stacking energy: -137.203 Base-Backbone interact. energy: -1.178 local terms energy: -129.567309 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -406.808865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.155230 (E_RNA) where: Base-Base interactions energy: -306.306 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.413 local terms energy: -104.436791 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -576.192521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551498 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.385 local terms energy: -153.540023 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -45.377 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -597.212607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.212607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621174 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.002 local terms energy: -165.212743 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -49.828 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -583.260126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.393689 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.464 local terms energy: -158.607316 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -46.138 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -539.058857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730061 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -141.421 Base-Backbone interact. energy: -2.084 local terms energy: -145.386383 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -546.089839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135020 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.461 local terms energy: -145.570346 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -506.158358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.158358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969264 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -138.493 Base-Backbone interact. energy: -0.917 local terms energy: -132.740268 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -513.547056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.547056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737936 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -148.953 Base-Backbone interact. energy: 0.898 local terms energy: -120.813016 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -45.158 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -507.717781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244685 (E_RNA) where: Base-Base interactions energy: -372.500 where: short stacking energy: -134.648 Base-Backbone interact. energy: 0.219 local terms energy: -135.963669 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.717 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -470.072686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.072686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.541594 (E_RNA) where: Base-Base interactions energy: -342.707 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.758 local terms energy: -135.077046 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -422.082610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.082610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049127 (E_RNA) where: Base-Base interactions energy: -316.902 where: short stacking energy: -115.517 Base-Backbone interact. energy: 2.169 local terms energy: -112.316093 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -579.557963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651798 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.492 local terms energy: -160.650303 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -603.913044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.913044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496414 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.003 local terms energy: -162.351865 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -578.133903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249128 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.444 local terms energy: -160.053339 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.859 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: 75 Temperature: 1.050000 Total energy: -559.237501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800343 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.395 local terms energy: -152.547182 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.350 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -533.719961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.293057 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -142.199 Base-Backbone interact. energy: 0.914 local terms energy: -148.656710 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -520.081683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.081683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.538609 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.927 local terms energy: -145.941370 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -512.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.077737 (E_RNA) where: Base-Base interactions energy: -376.870 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.585 local terms energy: -137.210627 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -508.799553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558673 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -138.132 Base-Backbone interact. energy: 0.237 local terms energy: -134.937873 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -461.145075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.145075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.603700 (E_RNA) where: Base-Base interactions energy: -346.491 where: short stacking energy: -140.903 Base-Backbone interact. energy: 1.443 local terms energy: -120.555808 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -414.765454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.765454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.607829 (E_RNA) where: Base-Base interactions energy: -294.923 where: short stacking energy: -112.191 Base-Backbone interact. energy: 2.566 local terms energy: -129.250568 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 6.842 (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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -599.124388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.415448 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.001 local terms energy: -166.083653 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.359 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: 76 Temperature: 0.950000 Total energy: -574.344550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507415 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -153.808 Base-Backbone interact. energy: -1.845 local terms energy: -161.671924 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -45.818 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -568.466725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743528 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.720 local terms energy: -160.329613 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -570.073664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.481067 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -155.150 Base-Backbone interact. energy: -1.097 local terms energy: -150.056072 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -517.429833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.011113 (E_RNA) where: Base-Base interactions energy: -384.856 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.080 local terms energy: -133.074383 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -513.221897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088392 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.257 local terms energy: -127.836862 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 2.866 (S_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: 76 Temperature: 1.200000 Total energy: -501.139369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.139369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886024 (E_RNA) where: Base-Base interactions energy: -374.342 where: short stacking energy: -139.573 Base-Backbone interact. energy: 0.005 local terms energy: -127.848665 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -505.242982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.242982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.594147 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -139.865 Base-Backbone interact. energy: 1.359 local terms energy: -142.748490 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -447.193864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.193864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.028407 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -130.029 Base-Backbone interact. energy: -0.898 local terms energy: -108.836014 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -398.771714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.771714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.781064 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -104.057 Base-Backbone interact. energy: 1.958 local terms energy: -111.436262 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -590.846621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005284 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.047 local terms energy: -162.851509 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -575.845192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181275 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.602 local terms energy: -151.661795 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.454 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -562.828095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032536 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.279 local terms energy: -151.357816 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -564.137235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328408 (E_RNA) where: Base-Base interactions energy: -405.048 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.175 local terms energy: -159.105653 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -529.963036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.551044 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -145.845 Base-Backbone interact. energy: 1.788 local terms energy: -130.247367 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -37.849 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -500.850185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.336679 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -144.481 Base-Backbone interact. energy: 1.299 local terms energy: -133.242105 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 1.486 (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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -509.643826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901691 (E_RNA) where: Base-Base interactions energy: -375.650 where: short stacking energy: -138.448 Base-Backbone interact. energy: 0.703 local terms energy: -137.954155 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -521.258652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.742401 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.204 local terms energy: -133.315183 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -43.351 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -444.662067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.662067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.744302 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -123.032 Base-Backbone interact. energy: -0.992 local terms energy: -116.657826 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -405.098198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.098198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.051407 (E_RNA) where: Base-Base interactions energy: -292.990 where: short stacking energy: -104.380 Base-Backbone interact. energy: 1.036 local terms energy: -119.592471 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -599.872709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957666 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.002 local terms energy: -167.304312 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -50.247 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -573.351067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529080 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.865 local terms energy: -154.131657 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -570.845806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352674 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.327 local terms energy: -161.594804 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -44.097 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -560.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726292 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.307 local terms energy: -145.579017 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -524.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.589796 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.191 local terms energy: -140.446801 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -516.864221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.864221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624195 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.448 local terms energy: -129.339793 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -536.962739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767957 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.017 local terms energy: -131.624158 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.805 (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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -509.619883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.619883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.400410 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.571 local terms energy: -134.854250 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -459.023223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.617906 (E_RNA) where: Base-Base interactions energy: -337.672 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.954 local terms energy: -127.991850 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -402.055405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.736585 (E_RNA) where: Base-Base interactions energy: -295.044 where: short stacking energy: -98.825 Base-Backbone interact. energy: 2.940 local terms energy: -116.632730 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -599.911756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956112 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.005 local terms energy: -161.914849 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -577.185368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332572 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.455 local terms energy: -155.249278 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -570.042808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266066 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -153.478 Base-Backbone interact. energy: -1.489 local terms energy: -153.428991 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -45.073 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -542.863501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.863501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725192 (E_RNA) where: Base-Base interactions energy: -392.948 where: short stacking energy: -149.105 Base-Backbone interact. energy: 1.606 local terms energy: -152.382619 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -41.262 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -556.295284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756523 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.258 local terms energy: -149.934010 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -553.840401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.090587 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -148.074 Base-Backbone interact. energy: -1.059 local terms energy: -145.611554 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -44.056 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -519.757776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.757776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416010 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.911 local terms energy: -138.619051 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -496.823805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.740321 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -136.427 Base-Backbone interact. energy: 0.200 local terms energy: -124.843914 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -40.131 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: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -449.428508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.428508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.186667 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -122.587 Base-Backbone interact. energy: 1.697 local terms energy: -132.526652 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -409.270656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.270656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.136302 (E_RNA) where: Base-Base interactions energy: -314.661 where: short stacking energy: -111.349 Base-Backbone interact. energy: -0.054 local terms energy: -98.422120 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 3.866 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -595.336802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507689 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.001 local terms energy: -169.141064 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.487 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -578.182828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658088 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.611 local terms energy: -157.578936 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -540.423848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.423848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259890 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -153.467 Base-Backbone interact. energy: -1.355 local terms energy: -141.508714 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -40.619 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -562.211764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.364596 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.646 local terms energy: -152.391482 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -563.135615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.135615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613577 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.453 local terms energy: -153.681098 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -549.963820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679781 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.754 local terms energy: -139.591684 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -519.565400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.044452 (E_RNA) where: Base-Base interactions energy: -381.520 where: short stacking energy: -148.550 Base-Backbone interact. energy: -1.144 local terms energy: -138.451102 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -501.286772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.286772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266586 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -136.201 Base-Backbone interact. energy: 7.770 local terms energy: -135.034525 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -440.479916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.479916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.115842 (E_RNA) where: Base-Base interactions energy: -326.600 where: short stacking energy: -121.938 Base-Backbone interact. energy: -1.132 local terms energy: -123.732937 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -417.674213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.674213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.067360 (E_RNA) where: Base-Base interactions energy: -306.963 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.420 local terms energy: -118.684582 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -598.316674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566301 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.002 local terms energy: -161.788291 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.667 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -583.937641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.297114 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.530 local terms energy: -167.780212 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -544.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.717573 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -146.718 Base-Backbone interact. energy: 1.199 local terms energy: -143.367306 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -561.333007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.333007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572711 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.313 local terms energy: -144.527692 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -43.371 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -552.557342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.877666 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.298 local terms energy: -147.370149 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -539.932245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.932245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.014275 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -156.155 Base-Backbone interact. energy: 0.185 local terms energy: -145.965952 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -541.932869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.932869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.552806 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.380 local terms energy: -138.618557 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -449.009221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.009221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.454692 (E_RNA) where: Base-Base interactions energy: -332.061 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.270 local terms energy: -122.123420 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -489.660471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928013 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.482 local terms energy: -132.950499 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -443.596632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.596632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.178693 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.238 local terms energy: -101.683923 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -586.263933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355764 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -155.663 Base-Backbone interact. energy: 0.747 local terms energy: -159.125544 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -43.727 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -593.778020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086040 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.004 local terms energy: -160.729355 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -569.306830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811310 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.596 local terms energy: -150.719418 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -544.332362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.613727 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -148.989 Base-Backbone interact. energy: -1.266 local terms energy: -148.575636 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -538.262399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.262399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620929 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -149.696 Base-Backbone interact. energy: 1.390 local terms energy: -144.973693 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -543.288379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326227 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -154.469 Base-Backbone interact. energy: -1.068 local terms energy: -144.622658 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -544.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871857 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.285 local terms energy: -140.581601 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -456.360880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.360880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.137275 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.448 local terms energy: -128.848569 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -440.006238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.006238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080903 (E_RNA) where: Base-Base interactions energy: -336.499 where: short stacking energy: -113.370 Base-Backbone interact. energy: 1.932 local terms energy: -106.938403 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -483.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.289895 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -135.827 Base-Backbone interact. energy: 1.444 local terms energy: -121.709516 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -580.543838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019944 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.438 local terms energy: -155.749382 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -574.496690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647609 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.331 local terms energy: -156.809667 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -586.127060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551111 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.003 local terms energy: -159.212812 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.530037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884908 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.564 local terms energy: -140.306442 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -40.419 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -533.944088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556237 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -140.973 Base-Backbone interact. energy: -1.965 local terms energy: -139.079208 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -537.438568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.003822 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.497 local terms energy: -145.441617 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -530.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.266913 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.584 local terms energy: -136.809399 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.690 (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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -448.916020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.916020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.607696 (E_RNA) where: Base-Base interactions energy: -334.936 where: short stacking energy: -123.714 Base-Backbone interact. energy: -0.319 local terms energy: -119.541630 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -414.597514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.597514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.767157 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -117.242 Base-Backbone interact. energy: 2.088 local terms energy: -124.270275 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -481.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.235224 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -139.030 Base-Backbone interact. energy: -1.218 local terms energy: -125.303359 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 4.272 (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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -578.686161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550735 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.463 local terms energy: -154.212090 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -569.242382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342027 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.560 local terms energy: -147.199755 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -43.997 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -546.720802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150382 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.337 local terms energy: -147.866532 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -582.873878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055663 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.004 local terms energy: -155.856485 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.073 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -528.797239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806985 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.162 local terms energy: -134.829814 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -40.854 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -519.701480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.701480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852027 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.087 local terms energy: -119.639954 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -39.846 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -521.908619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.908619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.503706 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.010 local terms energy: -138.758018 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -42.786 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -452.654882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.654882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.478422 (E_RNA) where: Base-Base interactions energy: -338.332 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.085 local terms energy: -118.061209 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 3.824 (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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -495.520098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.520098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.197704 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -141.560 Base-Backbone interact. energy: -1.013 local terms energy: -132.337978 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -411.722430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.722430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207358 (E_RNA) where: Base-Base interactions energy: -300.164 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.451 local terms energy: -115.799598 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -578.973540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.362578 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.379 local terms energy: -160.769086 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -46.078 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -565.619630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120568 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.399 local terms energy: -142.239031 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -549.728929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084668 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -149.717 Base-Backbone interact. energy: 0.267 local terms energy: -143.246748 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -579.564820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.172993 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.002 local terms energy: -156.560074 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.039 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -524.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.685639 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.392 local terms energy: -146.165880 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -510.836145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.836145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.919528 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -136.468 Base-Backbone interact. energy: -1.384 local terms energy: -136.834926 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -517.392955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.392955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.023552 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.289 local terms energy: -133.887867 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -48.793 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -500.531186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.531186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.662901 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.320 local terms energy: -134.206441 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.132 (S_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: 85 Temperature: 1.300000 Total energy: -448.581787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.581787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.212207 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -118.888 Base-Backbone interact. energy: -1.205 local terms energy: -106.797161 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -414.732434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.732434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.552133 (E_RNA) where: Base-Base interactions energy: -318.868 where: short stacking energy: -114.694 Base-Backbone interact. energy: 0.622 local terms energy: -103.537397 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -574.917242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255242 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.250 local terms energy: -157.444041 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -583.122635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194753 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.215 local terms energy: -162.186778 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -45.748 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -582.779157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330457 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.004 local terms energy: -151.487613 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -545.252718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540609 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.411 local terms energy: -144.555607 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -518.687088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.687088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.448814 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -145.411 Base-Backbone interact. energy: 0.779 local terms energy: -134.285190 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.762 (S_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: 86 Temperature: 1.150000 Total energy: -519.812370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.812370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.722365 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.249 local terms energy: -134.096149 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -527.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524580 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -137.990 Base-Backbone interact. energy: 0.738 local terms energy: -142.906975 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -503.835438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.835438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196123 (E_RNA) where: Base-Base interactions energy: -364.736 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.679 local terms energy: -143.402547 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -441.111823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.111823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.069136 (E_RNA) where: Base-Base interactions energy: -333.349 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.227 local terms energy: -119.283476 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -435.786569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.786569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.594386 (E_RNA) where: Base-Base interactions energy: -337.286 where: short stacking energy: -112.297 Base-Backbone interact. energy: 0.471 local terms energy: -100.779296 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -583.765099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044171 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.863 local terms energy: -157.134228 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -43.435 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -594.857898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906712 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.002 local terms energy: -162.933175 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.435 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -569.035063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.035063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189235 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.304 local terms energy: -158.262884 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -539.047636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230837 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -146.191 Base-Backbone interact. energy: 0.188 local terms energy: -142.185835 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -519.166396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.166396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.978826 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -140.882 Base-Backbone interact. energy: -1.385 local terms energy: -148.304121 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -540.370669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863066 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.132 local terms energy: -142.674841 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -509.555461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.555461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.959502 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.380 local terms energy: -136.104632 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -509.010128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.692074 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -143.498 Base-Backbone interact. energy: -1.186 local terms energy: -129.530860 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -435.364308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.364308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.680106 (E_RNA) where: Base-Base interactions energy: -327.757 where: short stacking energy: -122.366 Base-Backbone interact. energy: 0.584 local terms energy: -117.507638 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 9.316 (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: 87 Temperature: 1.350000 Total energy: -404.781305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.781305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.723058 (E_RNA) where: Base-Base interactions energy: -297.128 where: short stacking energy: -93.837 Base-Backbone interact. energy: 0.126 local terms energy: -112.051761 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -590.162399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271222 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.269 local terms energy: -164.493628 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -601.392404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730003 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.001 local terms energy: -164.648469 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -49.231 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -561.957215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.957215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109527 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.853 local terms energy: -151.739829 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -40.588 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -555.264499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.264499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468849 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.277 local terms energy: -147.092688 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -543.919708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.359128 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.262 local terms energy: -131.972385 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -510.169067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.169067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.745335 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.496 local terms energy: -131.369625 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -501.478512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.301830 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -139.664 Base-Backbone interact. energy: 0.214 local terms energy: -137.721272 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -505.453766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.453766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.163112 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -137.619 Base-Backbone interact. energy: 0.517 local terms energy: -133.153975 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -426.346199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.346199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.111776 (E_RNA) where: Base-Base interactions energy: -311.744 where: short stacking energy: -101.772 Base-Backbone interact. energy: 0.572 local terms energy: -117.939545 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -431.643070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.643070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.232419 (E_RNA) where: Base-Base interactions energy: -316.986 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.217 local terms energy: -119.030178 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -585.380037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596603 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.667 local terms energy: -160.955133 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -562.851170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.513267 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -153.504 Base-Backbone interact. energy: 1.659 local terms energy: -153.863685 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -43.323 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -592.076691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304656 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.020 local terms energy: -155.826305 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.049 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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -560.060256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292955 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.140 local terms energy: -145.919420 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.608 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -544.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.332897 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.027 local terms energy: -144.609420 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -521.908974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.908974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467570 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.139 local terms energy: -140.068902 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -503.067695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.067695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.777017 (E_RNA) where: Base-Base interactions energy: -370.507 where: short stacking energy: -140.006 Base-Backbone interact. energy: 2.746 local terms energy: -137.015904 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -505.665476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.004403 (E_RNA) where: Base-Base interactions energy: -377.659 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.122 local terms energy: -132.222871 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -419.639343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.639343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.061107 (E_RNA) where: Base-Base interactions energy: -327.314 where: short stacking energy: -116.407 Base-Backbone interact. energy: -2.538 local terms energy: -92.209461 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -25.011 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: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -414.846655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.846655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.336940 (E_RNA) where: Base-Base interactions energy: -303.844 where: short stacking energy: -115.135 Base-Backbone interact. energy: -1.316 local terms energy: -116.506694 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -589.458180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729408 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.338 local terms energy: -169.906568 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -559.274173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.704907 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -156.918 Base-Backbone interact. energy: 0.836 local terms energy: -149.066276 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -579.124747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.124747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265769 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.005 local terms energy: -155.304415 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -566.586808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.772141 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.029 local terms energy: -161.896532 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -45.595 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -550.102610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331551 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.134 local terms energy: -140.363348 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -42.689 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: 90 Temperature: 1.150000 Total energy: -498.895565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.895565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677116 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.654 local terms energy: -113.686903 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -517.858223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.313600 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.387 local terms energy: -130.366933 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -510.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.312908 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.749 local terms energy: -119.711202 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -432.469631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.469631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.065871 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.661 local terms energy: -126.758040 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -376.962619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.962619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.564959 (E_RNA) where: Base-Base interactions energy: -270.963 where: short stacking energy: -92.865 Base-Backbone interact. energy: 3.469 local terms energy: -118.070988 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -582.805326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.994925 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.277 local terms energy: -150.384603 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -589.717826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964824 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -163.809618 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.725 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: 91 Temperature: 1.000000 Total energy: -564.334482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.508792 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.377 local terms energy: -152.822908 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -43.187 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -555.803574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267327 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.053 local terms energy: -146.963918 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -43.470 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -553.666809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248182 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.034 local terms energy: -149.477883 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -528.899583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.899583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234699 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.520 local terms energy: -136.066445 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 3.335 (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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -523.197201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565668 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -137.079 Base-Backbone interact. energy: 0.363 local terms energy: -144.195283 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -484.556039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.204775 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -126.482 Base-Backbone interact. energy: 1.300 local terms energy: -124.599571 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -449.769237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.769237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.796580 (E_RNA) where: Base-Base interactions energy: -335.844 where: short stacking energy: -131.979 Base-Backbone interact. energy: 1.851 local terms energy: -125.803273 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -389.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.717176 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.792 local terms energy: -105.358982 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 7.458 (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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -592.234077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274409 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.086 local terms energy: -161.670943 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.810 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -589.781835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210079 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.503 local terms energy: -167.108660 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -578.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205226 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.209 local terms energy: -147.471196 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -537.042991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.042991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.401928 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -147.730 Base-Backbone interact. energy: 1.940 local terms energy: -147.359962 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -40.223 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: 92 Temperature: 1.100000 Total energy: -545.212122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977005 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -154.706 Base-Backbone interact. energy: 0.658 local terms energy: -141.942994 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -41.772 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -559.663339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.663339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227194 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.002 local terms energy: -148.981283 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -50.535 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -508.629963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.629963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.564742 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -140.347 Base-Backbone interact. energy: -1.667 local terms energy: -133.458171 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -492.381288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326807 (E_RNA) where: Base-Base interactions energy: -365.459 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.075 local terms energy: -130.791998 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -440.422200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.422200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.159159 (E_RNA) where: Base-Base interactions energy: -334.393 where: short stacking energy: -115.619 Base-Backbone interact. energy: 0.467 local terms energy: -109.233076 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -438.661704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.944264 (E_RNA) where: Base-Base interactions energy: -323.257 where: short stacking energy: -121.002 Base-Backbone interact. energy: 2.063 local terms energy: -125.750212 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 8.283 (S_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: 93 Temperature: 0.900000 Total energy: -590.754632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090776 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.003 local terms energy: -160.333566 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -580.260407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545124 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.133 local terms energy: -158.199227 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -571.433078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818737 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.431 local terms energy: -155.537338 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -548.408096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.478283 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.221 local terms energy: -152.840114 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -537.877879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529429 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -145.036 Base-Backbone interact. energy: 0.015 local terms energy: -143.178540 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -41.159 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -560.122713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844421 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -157.753 Base-Backbone interact. energy: 0.243 local terms energy: -148.434064 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -504.067443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.424826 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -133.594 Base-Backbone interact. energy: -1.426 local terms energy: -134.001229 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.357 (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: 93 Temperature: 1.250000 Total energy: -518.155887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.155887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.214653 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -144.959 Base-Backbone interact. energy: -2.461 local terms energy: -136.348337 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -441.983883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.983883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.776739 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -125.368 Base-Backbone interact. energy: -0.486 local terms energy: -118.125234 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -437.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.368770 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -126.453 Base-Backbone interact. energy: 0.035 local terms energy: -123.377426 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 10.485 (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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -587.278391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.372911 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -159.595170 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.496 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -594.931111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109686 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.007 local terms energy: -161.763324 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.169 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: 94 Temperature: 1.000000 Total energy: -560.048002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.048002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505977 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.438 local terms energy: -154.490032 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -562.363173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685622 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.134 local terms energy: -153.609370 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -574.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.283788 (E_RNA) where: Base-Base interactions energy: -420.845 where: short stacking energy: -160.999 Base-Backbone interact. energy: 0.299 local terms energy: -154.737361 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -521.485561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762839 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -149.672 Base-Backbone interact. energy: 5.848 local terms energy: -131.588630 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -504.551548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.551548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.062228 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.860 local terms energy: -135.819667 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -505.470454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.470454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.124584 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -144.624 Base-Backbone interact. energy: -3.012 local terms energy: -132.966864 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -429.590343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.590343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.122683 (E_RNA) where: Base-Base interactions energy: -320.728 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.628 local terms energy: -114.766522 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -422.563770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.257125 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -116.850 Base-Backbone interact. energy: 1.478 local terms energy: -109.020426 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -584.641525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.641525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858644 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.002 local terms energy: -152.993742 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -563.212696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.212696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703175 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.474 local terms energy: -144.345917 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -580.571083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707244 (E_RNA) where: Base-Base interactions energy: -437.096 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.005 local terms energy: -143.606721 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -581.737060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990457 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.024 local terms energy: -160.344715 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -556.517649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901049 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.056 local terms energy: -144.609445 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -507.137605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.137605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.665090 (E_RNA) where: Base-Base interactions energy: -378.966 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.235 local terms energy: -128.463966 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -507.837609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.837609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.288440 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.134 local terms energy: -128.578123 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -37.583 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -487.503579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.503579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.721887 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -132.362 Base-Backbone interact. energy: 1.459 local terms energy: -123.709697 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -431.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.382563 (E_RNA) where: Base-Base interactions energy: -309.868 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.673 local terms energy: -124.841722 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 3.928 (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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -415.305464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.305464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.303545 (E_RNA) where: Base-Base interactions energy: -313.285 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.126 local terms energy: -105.892239 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 3.998 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -574.223016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596598 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.545 local terms energy: -153.863633 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -591.736948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128421 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.212 local terms energy: -164.539251 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -576.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813164 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.003 local terms energy: -149.690064 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -568.231735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.654599 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.002 local terms energy: -151.044446 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -565.250174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663182 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.245 local terms energy: -148.097933 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -44.802 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -509.103998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.103998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.023602 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -143.284 Base-Backbone interact. energy: 1.669 local terms energy: -123.345013 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -510.549839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.549839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.358924 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.271 local terms energy: -127.367352 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -501.524380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266822 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -138.443 Base-Backbone interact. energy: 0.687 local terms energy: -125.116196 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -38.705 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -438.348471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.348471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.128213 (E_RNA) where: Base-Base interactions energy: -332.658 where: short stacking energy: -117.951 Base-Backbone interact. energy: 1.069 local terms energy: -111.538676 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 4.780 (S_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: 96 Temperature: 1.350000 Total energy: -411.615418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.615418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.285864 (E_RNA) where: Base-Base interactions energy: -315.625 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.436 local terms energy: -115.225173 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 19.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -580.241394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530276 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.545 local terms energy: -159.464454 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -46.550 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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -592.453749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497593 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -163.709018 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -586.503182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618560 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.014 local terms energy: -150.961415 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -566.372445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709617 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.171 local terms energy: -155.217309 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -567.339340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661275 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.001 local terms energy: -151.979326 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -520.111178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.154908 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -148.369 Base-Backbone interact. energy: 0.673 local terms energy: -134.717861 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -504.811979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.811979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106499 (E_RNA) where: Base-Base interactions energy: -371.139 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.942 local terms energy: -137.025291 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -494.985214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.985214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.088246 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -136.896 Base-Backbone interact. energy: 0.906 local terms energy: -131.892517 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -449.993723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.993723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.149861 (E_RNA) where: Base-Base interactions energy: -332.690 where: short stacking energy: -117.723 Base-Backbone interact. energy: 2.827 local terms energy: -121.286577 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -32.377 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -408.814947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.814947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.211192 (E_RNA) where: Base-Base interactions energy: -302.097 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.011 local terms energy: -116.102281 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -593.499742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137854 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.060 local terms energy: -166.232287 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -572.341915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.341915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475522 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.883 local terms energy: -154.243338 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -42.141 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -576.330847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480106 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.008 local terms energy: -148.336207 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -556.357841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480424 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.824 local terms energy: -145.389297 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -513.286405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.286405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.011400 (E_RNA) where: Base-Base interactions energy: -375.773 where: short stacking energy: -134.845 Base-Backbone interact. energy: 0.678 local terms energy: -141.916520 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -551.557417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.207299 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.001 local terms energy: -149.051589 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.125 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -496.035733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.035733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.945783 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -131.845 Base-Backbone interact. energy: -1.780 local terms energy: -129.573624 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -499.183802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.183802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650685 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -141.138 Base-Backbone interact. energy: 3.111 local terms energy: -128.416102 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -36.377 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -416.346695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.346695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.149512 (E_RNA) where: Base-Base interactions energy: -317.087 where: short stacking energy: -116.950 Base-Backbone interact. energy: 0.851 local terms energy: -109.913721 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 9.803 (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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -428.292028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.292028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.318376 (E_RNA) where: Base-Base interactions energy: -332.936 where: short stacking energy: -129.313 Base-Backbone interact. energy: 7.000 local terms energy: -107.381907 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -599.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102778 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.239 local terms energy: -168.594058 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.311 (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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -585.468653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.468653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663717 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.002 local terms energy: -168.154134 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -565.703019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903795 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.573 local terms energy: -146.532976 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.018 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -564.359720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.648088 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.047 local terms energy: -149.783686 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -542.162034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.102621 (E_RNA) where: Base-Base interactions energy: -400.529 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.445 local terms energy: -142.128714 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -553.242204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837712 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.007 local terms energy: -143.828143 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -480.115324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.115324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.665302 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -136.003 Base-Backbone interact. energy: 0.806 local terms energy: -127.092650 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -441.439658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.439658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.366756 (E_RNA) where: Base-Base interactions energy: -326.970 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.548 local terms energy: -122.848197 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -489.910366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.910366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.383319 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -140.965 Base-Backbone interact. energy: 2.554 local terms energy: -112.310084 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -36.533 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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -427.481205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.481205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.887185 (E_RNA) where: Base-Base interactions energy: -325.823 where: short stacking energy: -109.071 Base-Backbone interact. energy: 2.049 local terms energy: -107.113255 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -593.127528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582308 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.007 local terms energy: -170.349937 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -584.381783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825083 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.253 local terms energy: -164.076615 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -568.057706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483113 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.363 local terms energy: -154.986319 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.362 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -575.622229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738591 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.084 local terms energy: -153.795542 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -548.448724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.086010 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.022 local terms energy: -134.262399 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -513.652661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748602 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.595 local terms energy: -133.562420 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -477.036610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367174 (E_RNA) where: Base-Base interactions energy: -349.343 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.630 local terms energy: -130.394285 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -425.626381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.626381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.909189 (E_RNA) where: Base-Base interactions energy: -310.167 where: short stacking energy: -119.347 Base-Backbone interact. energy: 4.501 local terms energy: -128.243015 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -490.198377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.198377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.454359 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.077 local terms energy: -113.004680 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -40.558 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -414.563806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.563806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.864464 (E_RNA) where: Base-Base interactions energy: -292.433 where: short stacking energy: -106.682 Base-Backbone interact. energy: 0.920 local terms energy: -125.350669 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -592.674853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931016 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.042 local terms energy: -168.868133 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.554 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: 101 Temperature: 0.950000 Total energy: -570.969569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172558 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.326 local terms energy: -150.407913 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -587.549658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612644 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.077021 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -567.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445165 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.010 local terms energy: -156.384239 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -553.990326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373822 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.001 local terms energy: -136.352104 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.551 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -506.130210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.130210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.047131 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -129.986 Base-Backbone interact. energy: 1.074 local terms energy: -139.480636 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -34.091 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: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -508.425814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.125768 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.062 local terms energy: -124.416717 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -502.768406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.768406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489535 (E_RNA) where: Base-Base interactions energy: -365.110 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.051 local terms energy: -138.637348 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -432.023417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.023417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.523721 (E_RNA) where: Base-Base interactions energy: -323.863 where: short stacking energy: -125.735 Base-Backbone interact. energy: -1.803 local terms energy: -116.858310 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -417.160427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.160427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.207226 (E_RNA) where: Base-Base interactions energy: -311.966 where: short stacking energy: -103.575 Base-Backbone interact. energy: 0.306 local terms energy: -107.547055 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -578.449671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653686 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.151 local terms energy: -157.579031 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -587.875580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444885 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.002 local terms energy: -168.724115 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -580.561131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663242 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.176 local terms energy: -155.602185 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -567.068061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.068061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597343 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.002 local terms energy: -159.936787 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -568.227866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791746 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.002 local terms energy: -155.490131 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -505.722544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.623959 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -134.778 Base-Backbone interact. energy: 0.435 local terms energy: -130.293944 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -34.877 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -520.037747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.034220 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.969 local terms energy: -136.223985 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -501.280794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939219 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.565 local terms energy: -132.220048 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -39.619 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -432.302230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.302230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.684413 (E_RNA) where: Base-Base interactions energy: -328.322 where: short stacking energy: -129.155 Base-Backbone interact. energy: -2.436 local terms energy: -114.926738 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 13.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -414.813782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.813782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.684873 (E_RNA) where: Base-Base interactions energy: -297.959 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.382 local terms energy: -120.343497 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 3.871 (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: 103 Temperature: 0.900000 Total energy: -581.943847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273607 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.327 local terms energy: -163.482111 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -46.045 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -590.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655015 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.046 local terms energy: -161.939630 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -581.573944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138101 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.001 local terms energy: -144.700879 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -562.190711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485660 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.004 local terms energy: -141.051793 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -49.377 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -571.248192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333704 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.002 local terms energy: -148.812111 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.080 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -525.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.294219 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -150.637 Base-Backbone interact. energy: 1.709 local terms energy: -136.712248 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -42.695 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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -489.615903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.615903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.091757 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -140.307 Base-Backbone interact. energy: 1.306 local terms energy: -128.662475 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -490.501592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.501592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.865472 (E_RNA) where: Base-Base interactions energy: -362.627 where: short stacking energy: -136.092 Base-Backbone interact. energy: 2.220 local terms energy: -133.458544 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 3.364 (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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -438.264628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.264628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.174370 (E_RNA) where: Base-Base interactions energy: -315.511 where: short stacking energy: -119.905 Base-Backbone interact. energy: -2.425 local terms energy: -132.238018 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 11.910 (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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -414.526978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.526978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.064351 (E_RNA) where: Base-Base interactions energy: -309.321 where: short stacking energy: -99.956 Base-Backbone interact. energy: 1.827 local terms energy: -112.570500 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 5.537 (S_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: 104 Temperature: 0.900000 Total energy: -594.747712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239621 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.044 local terms energy: -163.361450 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -584.982650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775200 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.491 local terms energy: -160.649691 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -578.970831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123915 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.239 local terms energy: -153.453508 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -575.974114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252578 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.125 local terms energy: -151.248895 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -530.146513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729720 (E_RNA) where: Base-Base interactions energy: -392.751 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.150 local terms energy: -137.828725 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -566.852688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451009 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -161.866 Base-Backbone interact. energy: 1.348 local terms energy: -151.807989 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -50.265 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: 104 Temperature: 1.200000 Total energy: -497.811724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346145 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -132.672 Base-Backbone interact. energy: 1.013 local terms energy: -132.008906 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -488.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.566061 (E_RNA) where: Base-Base interactions energy: -356.621 where: short stacking energy: -130.422 Base-Backbone interact. energy: 1.814 local terms energy: -133.758707 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.877 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -398.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.500344 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -113.640 Base-Backbone interact. energy: -1.475 local terms energy: -94.520956 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 7.794 (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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -400.784139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.784139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.196935 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -109.311 Base-Backbone interact. energy: 1.967 local terms energy: -102.143313 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -595.665160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992014 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.005 local terms energy: -164.764778 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -585.577564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862345 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.046 local terms energy: -153.221831 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -568.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958822 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.155 local terms energy: -147.734311 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -578.303321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623719 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.002 local terms energy: -155.687295 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -533.590881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.590881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009915 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -155.560 Base-Backbone interact. energy: 4.733 local terms energy: -134.671840 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -553.260639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720763 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.001 local terms energy: -150.391951 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -512.751687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.751687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755360 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.153 local terms energy: -139.496721 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -498.720520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698860 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -133.171 Base-Backbone interact. energy: 2.549 local terms energy: -140.117566 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -37.995 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -393.445646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.445646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.135192 (E_RNA) where: Base-Base interactions energy: -284.966 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.591 local terms energy: -122.578712 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 14.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -387.975363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.016858 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -105.500 Base-Backbone interact. energy: 2.285 local terms energy: -102.413405 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -587.897559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105382 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.007 local terms energy: -158.578981 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.902 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -588.935481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506381 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.017 local terms energy: -166.040374 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -580.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353761 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.225951 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.968 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -566.983267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696248 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.506 local terms energy: -159.744205 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.460 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -567.026678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.026678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649291 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.006 local terms energy: -156.830448 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -540.720670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.137912 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -152.598 Base-Backbone interact. energy: 1.191 local terms energy: -142.716657 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -507.673997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.673997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.350434 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -144.790 Base-Backbone interact. energy: 2.613 local terms energy: -122.459777 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -509.350621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.350621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.860764 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -138.189 Base-Backbone interact. energy: 4.083 local terms energy: -136.779710 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -42.172 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -396.188734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.835902 (E_RNA) where: Base-Base interactions energy: -294.086 where: short stacking energy: -100.149 Base-Backbone interact. energy: -1.934 local terms energy: -111.815617 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 11.647 (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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -402.903864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.903864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.787641 (E_RNA) where: Base-Base interactions energy: -286.293 where: short stacking energy: -101.838 Base-Backbone interact. energy: 0.017 local terms energy: -121.511817 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -597.666737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001846 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.003 local terms energy: -168.132996 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -597.293652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.722357 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.015 local terms energy: -167.704760 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -578.238397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635856 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.009 local terms energy: -153.605955 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -565.623434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.623434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677593 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.194 local terms energy: -153.366298 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -562.669615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265065 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.017 local terms energy: -153.175232 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -505.297347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.297347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.142234 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.284 local terms energy: -128.521534 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -528.643281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.981354 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.310 local terms energy: -134.779765 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.948 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -508.718181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.108827 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -146.324 Base-Backbone interact. energy: -1.471 local terms energy: -123.164957 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -39.152 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -383.566684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.566684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557730 (E_RNA) where: Base-Base interactions energy: -289.262 where: short stacking energy: -103.958 Base-Backbone interact. energy: -1.029 local terms energy: -105.267225 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 11.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -396.999218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.431242 (E_RNA) where: Base-Base interactions energy: -283.461 where: short stacking energy: -113.391 Base-Backbone interact. energy: -1.017 local terms energy: -119.953005 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 7.432 (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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -598.387903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.416296 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.325 local terms energy: -164.289375 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -595.775505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327842 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.006 local terms energy: -164.275179 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.606 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: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -571.474049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.474049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786810 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.205 local terms energy: -151.857012 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -570.583144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.583144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677344 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.343756 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -566.600587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.600587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713549 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.054 local terms energy: -154.515773 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -513.348674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.348674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.320251 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -129.583 Base-Backbone interact. energy: 0.444 local terms energy: -145.252007 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.105 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: 108 Temperature: 1.200000 Total energy: -498.846694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373912 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -129.053 Base-Backbone interact. energy: 2.658 local terms energy: -136.548778 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -490.446240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.446240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347909 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.087 local terms energy: -124.211963 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -39.454 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -376.131511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.131511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.459222 (E_RNA) where: Base-Base interactions energy: -283.129 where: short stacking energy: -106.752 Base-Backbone interact. energy: 0.952 local terms energy: -103.282285 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 9.328 (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: 108 Temperature: 1.350000 Total energy: -381.287183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.287183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.012292 (E_RNA) where: Base-Base interactions energy: -276.579 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.931 local terms energy: -113.501517 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 9.725 (S_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: 109 Temperature: 0.900000 Total energy: -600.366829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.366829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710438 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.006 local terms energy: -161.611925 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -591.699473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806412 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -165.013 Base-Backbone interact. energy: 0.436 local terms energy: -159.374918 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.597 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: 109 Temperature: 1.000000 Total energy: -567.684217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038830 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.088 local terms energy: -155.803003 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.568 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -565.767553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.767553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807762 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.006 local terms energy: -151.547394 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -565.419958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629738 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.336 local terms energy: -149.876055 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -48.558 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -511.418506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.418506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.966271 (E_RNA) where: Base-Base interactions energy: -386.789 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.019 local terms energy: -125.158165 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -36.811 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -480.770624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.770624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.196427 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.985 local terms energy: -122.893966 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -501.214016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.214016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677207 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -144.137 Base-Backbone interact. energy: 2.748 local terms energy: -115.123713 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -38.909 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -350.446324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.446324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.584172 (E_RNA) where: Base-Base interactions energy: -260.133 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.811 local terms energy: -107.640465 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 18.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -400.472822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.472822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.362037 (E_RNA) where: Base-Base interactions energy: -300.913 where: short stacking energy: -116.886 Base-Backbone interact. energy: -1.254 local terms energy: -112.194895 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 13.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -606.308772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422019 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.128 local terms energy: -164.989779 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -597.912326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012484 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.124 local terms energy: -166.124563 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.100 (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: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -572.960743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.413406 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.159 local terms energy: -151.671412 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -568.063711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361001 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.416 local terms energy: -142.354087 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -569.399629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.399629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632823 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.218 local terms energy: -149.669802 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -540.355140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.355140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610589 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.476 local terms energy: -142.664959 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -501.980940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.551047 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -142.113 Base-Backbone interact. energy: 3.310 local terms energy: -124.642371 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -40.072 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -486.161221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.161221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561350 (E_RNA) where: Base-Base interactions energy: -362.872 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.255 local terms energy: -126.434235 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -420.524304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.524304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.872319 (E_RNA) where: Base-Base interactions energy: -318.042 where: short stacking energy: -121.800 Base-Backbone interact. energy: -1.353 local terms energy: -109.477393 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 8.348 (S_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: 110 Temperature: 1.350000 Total energy: -348.032785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.992096 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -92.486 Base-Backbone interact. energy: 2.804 local terms energy: -112.069141 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.121006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.121006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557769 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.045 local terms energy: -168.280301 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -591.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343731 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.125 local terms energy: -157.204733 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -585.915279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107477 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -164.551 Base-Backbone interact. energy: 0.606 local terms energy: -156.068760 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.523079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.523079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163150 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.004 local terms energy: -160.023511 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -542.635446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.635446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149688 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.219 local terms energy: -144.612720 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -44.745 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -522.840985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.840985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.253565 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.737 local terms energy: -142.583478 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -499.269396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.269396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858831 (E_RNA) where: Base-Base interactions energy: -372.646 where: short stacking energy: -143.558 Base-Backbone interact. energy: 2.643 local terms energy: -129.855340 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -41.882 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -504.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.201990 (E_RNA) where: Base-Base interactions energy: -371.692 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.186 local terms energy: -134.324311 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -404.692299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.692299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.512082 (E_RNA) where: Base-Base interactions energy: -296.774 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.233 local terms energy: -115.504802 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -339.455445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.455445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.897336 (E_RNA) where: Base-Base interactions energy: -256.783 where: short stacking energy: -93.793 Base-Backbone interact. energy: -0.048 local terms energy: -98.066255 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 15.442 (S_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: 112 Temperature: 0.900000 Total energy: -594.101364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314523 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.030 local terms energy: -160.503474 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -597.630512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808326 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.016 local terms energy: -166.938251 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -582.009775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.481320 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.242 local terms energy: -155.719275 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -580.461952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833475 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.222 local terms energy: -159.832863 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -552.532133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.532133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749012 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.183 local terms energy: -152.121520 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -45.750 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -515.086243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.761952 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.683 local terms energy: -141.224160 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -498.114027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446275 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -137.517 Base-Backbone interact. energy: 0.380 local terms energy: -131.067396 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -518.184790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.184790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343165 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -138.064 Base-Backbone interact. energy: 1.789 local terms energy: -139.320568 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -434.674034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.674034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.993512 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -121.310 Base-Backbone interact. energy: -1.263 local terms energy: -120.977058 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -350.892540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.892540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.703650 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.269 local terms energy: -105.036978 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 17.811 (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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -586.151235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331617 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.231 local terms energy: -156.206143 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -591.310239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628141 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -160.758 Base-Backbone interact. energy: 0.290 local terms energy: -164.888012 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -593.857985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969706 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.289 local terms energy: -165.998843 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -51.484 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -575.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823149 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.042 local terms energy: -154.514016 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -544.944585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.944585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338931 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.220 local terms energy: -144.612838 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -504.846037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.846037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.858701 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.011 local terms energy: -127.479447 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.013 (S_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: -515.533197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.302983 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -143.793 Base-Backbone interact. energy: 3.043 local terms energy: -137.787556 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -487.747728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.747728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746067 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -128.029 Base-Backbone interact. energy: 4.537 local terms energy: -126.907774 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -419.409915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.409915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.752329 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -115.679 Base-Backbone interact. energy: 0.166 local terms energy: -121.223257 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -344.795432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.795432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.939247 (E_RNA) where: Base-Base interactions energy: -256.405 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.804 local terms energy: -99.985080 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 11.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -592.020027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091528 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -168.023 Base-Backbone interact. energy: 0.154 local terms energy: -167.563587 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -588.556160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.811617 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -161.536963 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -585.536093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805994 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.002 local terms energy: -157.036923 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -575.825082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081773 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.575 local terms energy: -158.749531 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -551.490495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.113393 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.583 local terms energy: -160.281023 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -506.473985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.473985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254934 (E_RNA) where: Base-Base interactions energy: -370.995 where: short stacking energy: -135.222 Base-Backbone interact. energy: 1.089 local terms energy: -137.348114 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -490.635575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.635575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425892 (E_RNA) where: Base-Base interactions energy: -362.660 where: short stacking energy: -126.609 Base-Backbone interact. energy: 1.579 local terms energy: -130.947241 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -509.531456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.531456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.031469 (E_RNA) where: Base-Base interactions energy: -374.144 where: short stacking energy: -138.424 Base-Backbone interact. energy: 2.257 local terms energy: -138.143792 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -326.504885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.504885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.221643 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.308 local terms energy: -109.427296 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 15.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -425.182922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.182922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.644217 (E_RNA) where: Base-Base interactions energy: -313.917 where: short stacking energy: -120.531 Base-Backbone interact. energy: 0.270 local terms energy: -115.996860 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 4.461 (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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -597.073131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130253 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.010 local terms energy: -165.181777 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.640 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -586.681734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011318 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.291 local terms energy: -157.055883 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -580.957789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.062778 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.000 local terms energy: -159.891257 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.734 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -565.932021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189700 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.028 local terms energy: -151.383254 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -578.883813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939786 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.006 local terms energy: -154.016657 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.278 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -510.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.793967 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -140.938 Base-Backbone interact. energy: 1.778 local terms energy: -136.254224 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -517.323583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.323583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808397 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -142.783 Base-Backbone interact. energy: 0.236 local terms energy: -136.058341 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -505.127193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.131636 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -137.515 Base-Backbone interact. energy: 2.270 local terms energy: -131.372197 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -326.872024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.872024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.623511 (E_RNA) where: Base-Base interactions energy: -233.101 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.200 local terms energy: -109.322284 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 15.751 (S_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: -393.102673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.102673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.266192 (E_RNA) where: Base-Base interactions energy: -289.330 where: short stacking energy: -109.796 Base-Backbone interact. energy: -0.764 local terms energy: -112.172857 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 9.164 (S_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: 116 Temperature: 0.900000 Total energy: -599.346850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.346850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467382 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.005 local terms energy: -165.127315 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -595.578294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759922 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.435 local terms energy: -170.435941 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -582.077461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382504 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.288 local terms energy: -164.935914 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -566.815189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193763 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.187 local terms energy: -154.931815 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -573.383734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.383734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.770461 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -161.103 Base-Backbone interact. energy: 0.551 local terms energy: -152.032173 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.897 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -525.235529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.568222 (E_RNA) where: Base-Base interactions energy: -386.240 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.004 local terms energy: -139.324627 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -501.035296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462071 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.033 local terms energy: -130.307975 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 2.427 (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: 116 Temperature: 1.250000 Total energy: -506.327904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.327904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405557 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.870 local terms energy: -134.773101 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -418.603999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.603999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.120078 (E_RNA) where: Base-Base interactions energy: -304.653 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.303 local terms energy: -125.164513 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 11.516 (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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -322.112647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.112647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.938091 (E_RNA) where: Base-Base interactions energy: -226.510 where: short stacking energy: -72.771 Base-Backbone interact. energy: -0.294 local terms energy: -111.133278 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 15.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -597.582516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985240 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.000 local terms energy: -168.510548 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -588.690593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047625 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.002 local terms energy: -163.391464 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.526 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -589.155916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450650 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.005 local terms energy: -163.952039 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -576.251429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.648642 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.002 local terms energy: -153.133787 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -52.065 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -553.073520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044046 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.571 local terms energy: -151.854486 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -523.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.853053 (E_RNA) where: Base-Base interactions energy: -384.187 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.372 local terms energy: -141.293923 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -515.753675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259873 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -133.657 Base-Backbone interact. energy: 0.540 local terms energy: -137.411681 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -519.973912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.617935 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.850 local terms energy: -139.351503 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 4.644 (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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -412.282113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.186890 (E_RNA) where: Base-Base interactions energy: -299.362 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.559 local terms energy: -124.265913 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 11.905 (S_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: 117 Temperature: 1.350000 Total energy: -330.170292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.609573 (E_RNA) where: Base-Base interactions energy: -229.556 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.477 local terms energy: -114.771279 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 14.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -598.419229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.419229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612854 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.001 local terms energy: -163.615519 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -598.187465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732427 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -168.612 Base-Backbone interact. energy: 0.634 local terms energy: -171.720748 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -591.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945998 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.012 local terms energy: -159.917961 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -572.731788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.799849 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.005 local terms energy: -146.506347 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -50.525 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: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -554.871681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.871681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503470 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.012 local terms energy: -144.963435 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -508.432292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.432292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.784767 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.511 local terms energy: -138.641677 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 4.352 (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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -515.269016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.269016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.697503 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -137.360 Base-Backbone interact. energy: 0.438 local terms energy: -136.190652 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -40.299 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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -505.044564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.044564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.212121 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -136.314 Base-Backbone interact. energy: 1.122 local terms energy: -129.034748 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -428.209524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.209524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.900278 (E_RNA) where: Base-Base interactions energy: -315.849 where: short stacking energy: -121.731 Base-Backbone interact. energy: 1.381 local terms energy: -123.431684 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.691 (S_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: 118 Temperature: 1.350000 Total energy: -355.840577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831901 (E_RNA) where: Base-Base interactions energy: -273.783 where: short stacking energy: -96.567 Base-Backbone interact. energy: -0.126 local terms energy: -100.345664 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -596.985772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148283 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -168.362 Base-Backbone interact. energy: 0.141 local terms energy: -163.001070 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -592.970022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.970022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352368 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.132 local terms energy: -159.205384 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743429 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.042 local terms energy: -162.267070 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -580.615944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142246 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -151.676419 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -552.053605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204423 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.009 local terms energy: -143.830865 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -47.728 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: 119 Temperature: 1.150000 Total energy: -530.896439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.876859 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -154.120 Base-Backbone interact. energy: 1.343 local terms energy: -145.652279 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -519.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984443 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.795 local terms energy: -135.257549 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.509 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -497.837981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.837981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446618 (E_RNA) where: Base-Base interactions energy: -365.240 where: short stacking energy: -134.362 Base-Backbone interact. energy: 1.075 local terms energy: -134.281823 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -38.434 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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -413.612942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.612942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.970665 (E_RNA) where: Base-Base interactions energy: -302.551 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.382 local terms energy: -118.479733 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 7.358 (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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -362.536091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.536091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.080928 (E_RNA) where: Base-Base interactions energy: -261.400 where: short stacking energy: -103.626 Base-Backbone interact. energy: 0.027 local terms energy: -112.688870 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.538733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.538733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.751541 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.042 local terms energy: -172.305139 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.010 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -598.969147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126653 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.453 local terms energy: -167.742625 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -52.034 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -577.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505777 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.410 local terms energy: -156.856924 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -580.871267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.871267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360619 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.936542 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -52.227 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: 120 Temperature: 1.100000 Total energy: -556.142105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653670 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.071 local terms energy: -146.797833 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.726 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: 120 Temperature: 1.150000 Total energy: -531.222332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.222332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586812 (E_RNA) where: Base-Base interactions energy: -383.177 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.168 local terms energy: -148.241553 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -494.608807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.608807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.606652 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -141.152 Base-Backbone interact. energy: -1.101 local terms energy: -120.022132 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -500.817563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295437 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.150 local terms energy: -121.399027 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -441.607207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.607207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.672196 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -115.452 Base-Backbone interact. energy: 1.124 local terms energy: -130.987489 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -417.525625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.525625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.026624 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -121.233 Base-Backbone interact. energy: 3.973 local terms energy: -107.785877 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.119818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.119818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183065 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.001 local terms energy: -167.618154 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -582.825634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255788 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.801590 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.430 (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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -591.475761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837113 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.005 local terms energy: -161.879370 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -567.928274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312358 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.005 local terms energy: -148.315728 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -46.346 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: 121 Temperature: 1.100000 Total energy: -575.292526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.292526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541762 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.001 local terms energy: -148.029052 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -537.408684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.408684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874780 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -145.948 Base-Backbone interact. energy: -1.961 local terms energy: -146.889856 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.290 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -499.486169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.486169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221820 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -136.998 Base-Backbone interact. energy: 1.150 local terms energy: -137.734417 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 2.736 (S_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: -487.157258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.157258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161198 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -138.080 Base-Backbone interact. energy: -1.287 local terms energy: -128.482185 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -501.842676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.842676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.315803 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.156 local terms energy: -129.114912 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 3.473 (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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -413.876178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.876178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.759210 (E_RNA) where: Base-Base interactions energy: -304.212 where: short stacking energy: -113.100 Base-Backbone interact. energy: 0.676 local terms energy: -117.223892 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -596.326569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.543046 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -165.504 Base-Backbone interact. energy: 0.015 local terms energy: -169.508448 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -595.514790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794535 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.003 local terms energy: -164.547119 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -592.973863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408973 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.004 local terms energy: -164.921603 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -571.535415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117103 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.002 local terms energy: -156.592100 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -50.364 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -576.103606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457167 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.001 local terms energy: -150.864088 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -51.608 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -529.562026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.223966 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -141.960 Base-Backbone interact. energy: 1.996 local terms energy: -145.273393 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -42.191 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -511.193995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.193995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.756750 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -151.604 Base-Backbone interact. energy: -1.046 local terms energy: -122.071829 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 2.563 (S_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: 122 Temperature: 1.250000 Total energy: -482.941533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.847494 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -129.899 Base-Backbone interact. energy: 3.309 local terms energy: -124.758545 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -38.576 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -494.927752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.927752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553967 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.481 local terms energy: -124.882092 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -408.255536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.255536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.408551 (E_RNA) where: Base-Base interactions energy: -312.116 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.369 local terms energy: -103.923265 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -598.043738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438502 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.016 local terms energy: -165.710336 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -602.087471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178819 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.164 local terms energy: -170.316176 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -591.846369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883198 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.001 local terms energy: -150.964995 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -46.634 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -580.313161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728647 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.294 local terms energy: -154.704090 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -557.257643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587474 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.013 local terms energy: -148.883393 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -49.905 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: 123 Temperature: 1.150000 Total energy: -539.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405243 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.670 local terms energy: -142.334975 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -39.603 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -484.272752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.272752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.728652 (E_RNA) where: Base-Base interactions energy: -353.214 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.925 local terms energy: -135.589121 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -494.150785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712107 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -138.855 Base-Backbone interact. energy: 1.670 local terms energy: -121.197689 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -489.211352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.211352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.813283 (E_RNA) where: Base-Base interactions energy: -362.103 where: short stacking energy: -131.290 Base-Backbone interact. energy: 1.519 local terms energy: -129.229020 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -38.788 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -426.370631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.370631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.755677 (E_RNA) where: Base-Base interactions energy: -316.128 where: short stacking energy: -108.264 Base-Backbone interact. energy: -1.042 local terms energy: -116.131435 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -590.148455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308254 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -159.630383 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -587.485538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619219 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.161 local terms energy: -161.906925 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -590.460159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287844 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.123 local terms energy: -164.186436 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -52.196 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -581.915402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966309 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -160.292090 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -565.381118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629747 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.105 local terms energy: -148.269841 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.068 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -513.893222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.893222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186674 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -132.059 Base-Backbone interact. energy: -0.791 local terms energy: -146.174507 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -517.647038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.588953 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.199 local terms energy: -137.332200 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -472.620092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.620092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.419238 (E_RNA) where: Base-Base interactions energy: -357.688 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.606 local terms energy: -118.246742 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -491.216164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.216164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.663793 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.344 local terms energy: -142.422186 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -404.159063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.159063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.748460 (E_RNA) where: Base-Base interactions energy: -290.828 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.852 local terms energy: -116.068638 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 3.589 (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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -587.291232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.716856 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.303 local terms energy: -154.105360 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -599.197118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.583724 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.002 local terms energy: -165.767660 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.797 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -587.534426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895114 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.001 local terms energy: -161.495831 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -580.799480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076631 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.003 local terms energy: -156.115683 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -568.173594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669362 (E_RNA) where: Base-Base interactions energy: -421.884 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.042 local terms energy: -146.743450 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.416195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.416195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268263 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -144.990 Base-Backbone interact. energy: 0.398 local terms energy: -135.525063 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -39.442 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -507.022549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.686858 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.617 local terms energy: -136.979340 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -39.571 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -484.817081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.817081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.296754 (E_RNA) where: Base-Base interactions energy: -365.797 where: short stacking energy: -133.175 Base-Backbone interact. energy: 0.649 local terms energy: -121.148084 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -481.042149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.042149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.778967 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.586 local terms energy: -126.803324 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -405.844190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.844190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.947230 (E_RNA) where: Base-Base interactions energy: -306.809 where: short stacking energy: -110.787 Base-Backbone interact. energy: 4.588 local terms energy: -107.293242 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -598.664259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.664259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833214 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.002 local terms energy: -166.222669 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.169 (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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -588.256592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469350 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.034 local terms energy: -160.239781 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -589.027621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116680 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.122 local terms energy: -157.884744 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -582.859846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203724 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.575 local terms energy: -162.336497 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -580.843012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.184564 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.000 local terms energy: -154.180598 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -526.624777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.624777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997959 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -153.261 Base-Backbone interact. energy: 1.093 local terms energy: -126.205453 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -502.152178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660005 (E_RNA) where: Base-Base interactions energy: -359.743 where: short stacking energy: -131.215 Base-Backbone interact. energy: 2.689 local terms energy: -148.294052 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -474.269796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.269796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.323625 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -142.270 Base-Backbone interact. energy: 4.341 local terms energy: -125.121717 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -485.046391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.046391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.360576 (E_RNA) where: Base-Base interactions energy: -363.523 where: short stacking energy: -145.315 Base-Backbone interact. energy: 0.457 local terms energy: -129.294770 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -428.415026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.415026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.214863 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -117.737 Base-Backbone interact. energy: 4.266 local terms energy: -106.097161 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -598.350371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583172 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.239 local terms energy: -165.204933 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -580.858410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053892 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.076 local terms energy: -159.877660 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -576.702977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.359268 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.009 local terms energy: -156.033132 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.611 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -589.850682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176974 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.239 local terms energy: -160.880314 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -576.645052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.645052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864539 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.002 local terms energy: -153.698592 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -47.450 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -506.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.009418 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.634 local terms energy: -133.129918 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 3.966 (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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -525.073792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.073792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.529198 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.705 local terms energy: -134.714864 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -502.403254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.403254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498283 (E_RNA) where: Base-Base interactions energy: -363.049 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.505 local terms energy: -145.944479 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -482.500256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.500256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.158207 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.518 local terms energy: -140.660593 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -413.502545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.502545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.823543 (E_RNA) where: Base-Base interactions energy: -301.441 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.304 local terms energy: -117.718626 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -580.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.635146 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.004 local terms energy: -153.014804 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -606.253361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.253361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749537 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.002 local terms energy: -167.658747 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.224933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681878 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.042 local terms energy: -158.570798 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -575.592948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849269 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.001 local terms energy: -152.491188 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -583.668787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014221 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.001 local terms energy: -153.134787 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -502.971132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.971132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.648725 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -139.049 Base-Backbone interact. energy: 2.358 local terms energy: -129.670680 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -35.927 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -515.798115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.311397 (E_RNA) where: Base-Base interactions energy: -380.665 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.616 local terms energy: -136.031031 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.081 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -530.802694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.802694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.631194 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -154.698 Base-Backbone interact. energy: -1.060 local terms energy: -129.459458 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -40.220 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -484.980456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.980456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.588581 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.132 local terms energy: -123.157966 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 2.608 (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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -403.796975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.796975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.161703 (E_RNA) where: Base-Base interactions energy: -291.337 where: short stacking energy: -114.299 Base-Backbone interact. energy: 0.858 local terms energy: -119.682767 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -587.003834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.138136 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.016 local terms energy: -153.510501 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -587.967306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.967306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343568 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.000 local terms energy: -168.479987 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.465 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -589.231810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620655 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.001 local terms energy: -166.952358 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -584.246145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846602 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.159 local terms energy: -160.162167 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -575.996718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268578 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.002 local terms energy: -153.672458 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -50.058 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: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -535.665033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.005134 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.417 local terms energy: -138.187987 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -502.032715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.182636 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.819 local terms energy: -141.052408 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 5.150 (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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -506.436568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.436568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.472438 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -136.371 Base-Backbone interact. energy: 0.221 local terms energy: -134.745732 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -488.788023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.788023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.924499 (E_RNA) where: Base-Base interactions energy: -357.680 where: short stacking energy: -127.904 Base-Backbone interact. energy: -0.022 local terms energy: -134.222421 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -406.944994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.944994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.869366 (E_RNA) where: Base-Base interactions energy: -290.221 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.267 local terms energy: -124.381265 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 7.924 (S_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: 130 Temperature: 0.900000 Total energy: -593.731589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790088 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.003 local terms energy: -159.850549 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.806 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -586.822602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.032362 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.281 local terms energy: -160.048330 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -595.404131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.502160 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.005 local terms energy: -166.923801 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -46.683 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -580.512838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160636 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.315 local terms energy: -159.148767 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -567.670783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771037 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.016 local terms energy: -141.287279 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -49.462 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -550.118426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347214 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.043 local terms energy: -137.630132 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -518.323383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059239 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -144.664 Base-Backbone interact. energy: 0.882 local terms energy: -137.186335 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -40.852 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -495.437500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.743525 (E_RNA) where: Base-Base interactions energy: -363.264 where: short stacking energy: -127.996 Base-Backbone interact. energy: -1.495 local terms energy: -131.984627 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -544.682484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.682484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.324029 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.000 local terms energy: -139.985256 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.031 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -393.662391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.662391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.300577 (E_RNA) where: Base-Base interactions energy: -293.928 where: short stacking energy: -109.910 Base-Backbone interact. energy: 0.914 local terms energy: -108.386768 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -599.221324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.221324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356747 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.123 local terms energy: -163.395689 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.148 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -584.769348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031152 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.194 local terms energy: -163.759332 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -585.660680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988158 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.001 local terms energy: -160.870979 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.983406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095239 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.011 local terms energy: -152.750357 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -569.772299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995153 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.005 local terms energy: -144.162465 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.033 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -528.458900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.458900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.634741 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -145.533 Base-Backbone interact. energy: 0.963 local terms energy: -132.719333 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -540.634877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.634877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.115551 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.048 local terms energy: -140.845667 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -44.439 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -554.827282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942796 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -138.877094 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -50.505 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.815639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.815639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.381306 (E_RNA) where: Base-Base interactions energy: -381.273 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.287 local terms energy: -118.821810 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 5.566 (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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -406.231636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.231636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.490562 (E_RNA) where: Base-Base interactions energy: -304.559 where: short stacking energy: -103.065 Base-Backbone interact. energy: 0.273 local terms energy: -109.355431 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -590.162859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408082 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.002 local terms energy: -168.477142 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -600.299826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.299826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580296 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.001 local terms energy: -165.863329 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -585.310991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720591 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.591 local terms energy: -162.865025 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.123045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.123045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560986 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.003 local terms energy: -152.260555 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -567.109507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706542 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.006 local terms energy: -156.485007 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -530.597983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.597983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223648 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -142.358 Base-Backbone interact. energy: -1.558 local terms energy: -135.920795 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -38.927 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -567.095836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344874 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.003 local terms energy: -145.858885 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -537.729147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206175 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.104 local terms energy: -136.135671 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -468.832943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.832943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.829874 (E_RNA) where: Base-Base interactions energy: -348.048 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.835 local terms energy: -120.947123 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -396.348584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.348584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.491783 (E_RNA) where: Base-Base interactions energy: -289.457 where: short stacking energy: -90.836 Base-Backbone interact. energy: 1.873 local terms energy: -115.038627 where: bonds (distance) C4'-P energy: -9.327 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -594.816672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919360 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.158 local terms energy: -157.615550 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -590.722394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.722394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015061 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -160.907098 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -585.989991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201719 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.282 local terms energy: -159.634115 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -575.844275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554721 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -153.752588 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -570.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.449435 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.001 local terms energy: -150.385570 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -575.198804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.198804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720980 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.044 local terms energy: -163.456742 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.804 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: 133 Temperature: 1.200000 Total energy: -517.352314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.598148 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -136.918 Base-Backbone interact. energy: 0.985 local terms energy: -132.531000 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -38.536 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: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -526.772145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.772145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208022 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.132 local terms energy: -132.833372 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -44.856 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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -467.657855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.657855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734659 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -126.700 Base-Backbone interact. energy: 2.023 local terms energy: -116.526253 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -345.152487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.152487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.780593 (E_RNA) where: Base-Base interactions energy: -249.815 where: short stacking energy: -89.592 Base-Backbone interact. energy: 2.907 local terms energy: -109.871823 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -598.754569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811450 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.000 local terms energy: -166.744523 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -588.857970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383940 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -164.270 Base-Backbone interact. energy: 0.037 local terms energy: -166.674889 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -585.233585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410372 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.063 local terms energy: -156.668312 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.543 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -583.961083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.961083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208378 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.042 local terms energy: -168.781818 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.992 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: 134 Temperature: 1.100000 Total energy: -577.421158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578953 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.157 local terms energy: -162.628674 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -562.010688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610805 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.125 local terms energy: -148.006807 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.770 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -518.428880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.428880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.286766 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -141.039 Base-Backbone interact. energy: 0.093 local terms energy: -143.976491 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -42.622 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -540.443588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.036115 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -149.370 Base-Backbone interact. energy: 0.049 local terms energy: -138.694322 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -50.787 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -475.641960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.836961 (E_RNA) where: Base-Base interactions energy: -355.970 where: short stacking energy: -133.832 Base-Backbone interact. energy: 1.616 local terms energy: -125.483217 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 4.195 (S_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: 134 Temperature: 1.350000 Total energy: -310.569493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.569493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.001529 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.411 local terms energy: -91.312971 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -602.349779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565094 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.001 local terms energy: -162.799478 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.425917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604827 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.005 local terms energy: -169.768642 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -582.760015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710759 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.003 local terms energy: -163.296138 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -578.037188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186797 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.009 local terms energy: -156.348201 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.043 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: 135 Temperature: 1.100000 Total energy: -574.394838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.394838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839227 (E_RNA) where: Base-Base interactions energy: -408.845 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.005 local terms energy: -165.989292 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.792 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -567.776442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165771 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.009 local terms energy: -147.599413 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.421 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: 135 Temperature: 1.200000 Total energy: -539.389922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.389922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181738 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.207 local terms energy: -143.973960 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -546.048825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048803 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.030 local terms energy: -137.174461 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -479.746307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.888761 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -123.992 Base-Backbone interact. energy: -1.274 local terms energy: -123.745935 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -32.916 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -361.552425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.552425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.847618 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -102.460 Base-Backbone interact. energy: 1.087 local terms energy: -103.706794 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 13.295 (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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -603.376463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540994 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.000 local terms energy: -161.165421 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505345 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.000 local terms energy: -157.774863 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -584.462317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746393 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.002 local terms energy: -149.478693 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.283 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -588.062877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559422 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.002 local terms energy: -162.228341 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -570.127478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.127478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056774 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.122 local terms energy: -146.663457 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -569.152884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702951 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.224 local terms energy: -148.543123 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -546.616380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774240 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.025 local terms energy: -142.173640 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -508.795313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.795313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481235 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -147.296 Base-Backbone interact. energy: 3.616 local terms energy: -125.086086 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -42.175 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -454.114736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.114736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.882048 (E_RNA) where: Base-Base interactions energy: -330.979 where: short stacking energy: -129.022 Base-Backbone interact. energy: 1.255 local terms energy: -131.158691 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 6.767 (S_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: 136 Temperature: 1.350000 Total energy: -325.222379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.222379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.873831 (E_RNA) where: Base-Base interactions energy: -256.329 where: short stacking energy: -101.845 Base-Backbone interact. energy: 1.927 local terms energy: -84.616980 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 13.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -606.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172652 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -172.568 Base-Backbone interact. energy: 0.914 local terms energy: -167.419578 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -593.591268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930614 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.004 local terms energy: -161.353481 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.244 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -580.895092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996990 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.001 local terms energy: -152.134414 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -50.668 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -582.442577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738871 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.000 local terms energy: -163.784606 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -49.221 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: 137 Temperature: 1.100000 Total energy: -586.601895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.781682 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.000 local terms energy: -160.273318 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -570.918025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296995 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.160 local terms energy: -150.722613 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.900 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: 137 Temperature: 1.200000 Total energy: -559.519596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.646912 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.003 local terms energy: -144.312892 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -46.900 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -514.114597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.114597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.313527 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -140.777 Base-Backbone interact. energy: 1.477 local terms energy: -141.859999 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -448.706553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.706553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.665484 (E_RNA) where: Base-Base interactions energy: -334.323 where: short stacking energy: -114.203 Base-Backbone interact. energy: 1.507 local terms energy: -117.848664 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -315.230074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.230074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.775300 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.292 local terms energy: -94.250829 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -2.558 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 12.545 (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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -602.386791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.645673 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -164.834718 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -51.267 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: 138 Temperature: 0.950000 Total energy: -588.514102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.689785 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.239 local terms energy: -162.769508 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -574.135582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.135582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344449 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.001 local terms energy: -153.746163 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.334154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754954 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.001 local terms energy: -147.019012 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -576.871886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090681 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.001 local terms energy: -157.813932 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.410 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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -571.973294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312477 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.000 local terms energy: -143.691009 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.501 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: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -553.784200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.784200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.247494 (E_RNA) where: Base-Base interactions energy: -409.512 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.002 local terms energy: -144.733085 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.557 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -528.838365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.838365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.144712 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -139.231 Base-Backbone interact. energy: 0.400 local terms energy: -150.285233 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -480.645581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.645581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.307689 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -131.110 Base-Backbone interact. energy: 1.362 local terms energy: -123.524087 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -330.937269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.843117 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -88.807 Base-Backbone interact. energy: -1.256 local terms energy: -96.488946 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 11.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -604.501262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.501262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.571151 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.122 local terms energy: -166.104940 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -585.772923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991192 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.012 local terms energy: -161.422118 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.870 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.352196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.512434 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.007 local terms energy: -167.374496 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.663 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -578.627878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815658 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.001 local terms energy: -156.430699 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.620 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -587.088648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278996 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.122 local terms energy: -163.355756 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -558.168897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474281 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.026 local terms energy: -141.662639 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.232 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -562.797656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590563 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.048 local terms energy: -149.499568 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -532.716276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.716276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.419135 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -144.751 Base-Backbone interact. energy: 3.692 local terms energy: -143.665910 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -482.979146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.979146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.416840 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.657 local terms energy: -128.950232 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -333.738980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.738980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.956333 (E_RNA) where: Base-Base interactions energy: -258.691 where: short stacking energy: -84.160 Base-Backbone interact. energy: 4.730 local terms energy: -100.995725 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 21.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -591.399539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498499 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.015 local terms energy: -157.819432 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -593.731640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034017 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.001 local terms energy: -156.442409 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -588.974151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.974151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066208 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.002 local terms energy: -163.433091 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -585.051379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498879 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -161.220 Base-Backbone interact. energy: 0.980 local terms energy: -169.992458 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -563.873460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163145 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.281 local terms energy: -156.432585 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.760 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -561.851119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119485 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.002 local terms energy: -146.227875 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.774 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -571.199650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713468 (E_RNA) where: Base-Base interactions energy: -421.663 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -150.050353 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -511.504080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182847 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -138.988 Base-Backbone interact. energy: 3.889 local terms energy: -137.737344 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -41.370 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -465.006067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.006067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.158090 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -119.610 Base-Backbone interact. energy: 1.434 local terms energy: -127.513388 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -394.210172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.210172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.871750 (E_RNA) where: Base-Base interactions energy: -282.408 where: short stacking energy: -101.189 Base-Backbone interact. energy: -0.257 local terms energy: -116.205851 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -602.390141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.390141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518700 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.003 local terms energy: -169.781559 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -590.189021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503284 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.001 local terms energy: -157.473095 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -52.356 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: 141 Temperature: 1.000000 Total energy: -590.519219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.519219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029957 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.043 local terms energy: -154.202711 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -52.158 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -571.056937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.056937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586924 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.022 local terms energy: -156.815738 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -580.843296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926575 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.003 local terms energy: -150.896430 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -556.839213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098042 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.002 local terms energy: -147.982104 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -563.454882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715596 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.002 local terms energy: -148.721439 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -501.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.540932 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -140.996 Base-Backbone interact. energy: 2.669 local terms energy: -142.646584 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -513.354613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.354613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.714031 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -130.428 Base-Backbone interact. energy: -0.478 local terms energy: -124.718708 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -388.304031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.304031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.175973 (E_RNA) where: Base-Base interactions energy: -280.750 where: short stacking energy: -119.678 Base-Backbone interact. energy: -1.237 local terms energy: -117.189962 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -593.601279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.004899 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.001 local terms energy: -162.138349 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -595.288872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516517 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.167 local terms energy: -164.255799 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -589.383079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.383079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655930 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.042 local terms energy: -169.119641 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.756 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: 142 Temperature: 1.050000 Total energy: -569.206818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604509 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -160.859 Base-Backbone interact. energy: 0.831 local terms energy: -150.260600 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -570.152425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.152425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660672 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.004 local terms energy: -157.820372 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -570.675239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208070 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.378 local terms energy: -152.708776 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -563.548865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252304 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.003 local terms energy: -156.832032 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -513.732715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.732715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539176 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -143.788 Base-Backbone interact. energy: -1.112 local terms energy: -135.705077 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -40.286 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -504.576924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.219395 (E_RNA) where: Base-Base interactions energy: -380.333 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.717 local terms energy: -125.169421 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -392.824669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.824669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.741893 (E_RNA) where: Base-Base interactions energy: -295.668 where: short stacking energy: -117.332 Base-Backbone interact. energy: -1.669 local terms energy: -100.893244 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.338181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.338181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.440910 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.002 local terms energy: -171.239917 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -591.915114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.915114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205617 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.001 local terms energy: -157.558480 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -589.178050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673462 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.042 local terms energy: -162.777496 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -581.300362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510649 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.009 local terms energy: -161.114552 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.914 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -567.038469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465437 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.325 local terms energy: -148.626996 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -557.892725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080861 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.008 local terms energy: -139.569544 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -46.474 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: 143 Temperature: 1.200000 Total energy: -561.015427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514026 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.004 local terms energy: -153.887432 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -515.433565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.870846 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -147.434 Base-Backbone interact. energy: 0.493 local terms energy: -128.902163 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -501.470449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.470449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.131568 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.481 local terms energy: -124.235540 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -397.780829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.780829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.247682 (E_RNA) where: Base-Base interactions energy: -280.116 where: short stacking energy: -96.016 Base-Backbone interact. energy: 1.820 local terms energy: -125.951168 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -595.806604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006904 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.003 local terms energy: -161.897607 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -49.933 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: 144 Temperature: 0.950000 Total energy: -601.390835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.683556 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.161 local terms energy: -165.138528 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -51.955 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -585.927905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217327 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.001 local terms energy: -162.379364 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -579.257625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428202 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.044 local terms energy: -149.137654 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -50.894 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -565.949459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376889 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.011 local terms energy: -146.848358 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -555.684857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123027 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.006 local terms energy: -143.308653 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -518.174741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.794595 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -149.948 Base-Backbone interact. energy: 3.806 local terms energy: -135.749571 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -562.318465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.670199 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.003 local terms energy: -139.202484 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.948 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -509.165036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.165036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.907819 (E_RNA) where: Base-Base interactions energy: -377.340 where: short stacking energy: -140.228 Base-Backbone interact. energy: -1.046 local terms energy: -133.714824 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -383.420223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.420223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.258755 (E_RNA) where: Base-Base interactions energy: -281.729 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.481 local terms energy: -109.663199 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -594.536799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.715306 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.000 local terms energy: -158.851407 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.942 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: 145 Temperature: 0.950000 Total energy: -589.625519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.884642 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.004 local terms energy: -155.140646 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.289 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -586.640837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928694 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.000 local terms energy: -154.084316 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.517 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -566.835175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035881 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.009 local terms energy: -151.835875 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -45.324 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -558.988352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489494 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.578 local terms energy: -145.714557 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.494 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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -547.916016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.811412 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.014 local terms energy: -141.741311 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -521.340838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.340838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.320835 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.043 local terms energy: -128.586962 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -550.896607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321807 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.000 local terms energy: -140.657574 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.243 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -497.412316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.412316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192024 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -138.873 Base-Backbone interact. energy: -1.074 local terms energy: -122.809605 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.020 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -392.625473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.625473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.145180 (E_RNA) where: Base-Base interactions energy: -296.306 where: short stacking energy: -109.711 Base-Backbone interact. energy: -1.831 local terms energy: -101.007444 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -592.960642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162543 (E_RNA) where: Base-Base interactions energy: -436.717 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.003 local terms energy: -156.443094 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -48.488 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -599.292510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773683 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.000 local terms energy: -165.990915 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -582.692882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751070 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.004 local terms energy: -156.298592 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.502 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: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -579.209617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594221 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.632 local terms energy: -156.800578 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -563.389047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.389047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493839 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.000 local terms energy: -149.977749 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.486 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -564.697482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402205 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.002 local terms energy: -151.753693 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -557.451635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011308 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.240 local terms energy: -148.355940 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -47.473 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -523.527229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.527229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.349020 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.785 local terms energy: -139.854929 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -493.748143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.748143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947943 (E_RNA) where: Base-Base interactions energy: -356.499 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.703 local terms energy: -137.745864 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -418.536485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.536485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456684 (E_RNA) where: Base-Base interactions energy: -309.742 where: short stacking energy: -116.652 Base-Backbone interact. energy: 0.498 local terms energy: -114.213459 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 4.920 (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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.424010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.539111 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.002 local terms energy: -161.664213 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -52.269 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -587.124873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629353 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.002 local terms energy: -160.305349 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -581.382171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633477 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.218 local terms energy: -159.398902 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -562.897614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218091 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.349 local terms energy: -154.734450 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -579.908954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077687 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.004 local terms energy: -162.302338 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.421 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -561.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488543 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.007 local terms energy: -138.697775 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -47.917 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -553.313159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749865 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.003 local terms energy: -149.402501 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.584 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -511.071032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.428281 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -145.295 Base-Backbone interact. energy: -1.329 local terms energy: -123.504713 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -511.381032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.381032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.210696 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -144.260 Base-Backbone interact. energy: 1.009 local terms energy: -132.709287 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -403.833131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.833131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631100 (E_RNA) where: Base-Base interactions energy: -306.677 where: short stacking energy: -109.137 Base-Backbone interact. energy: 0.711 local terms energy: -101.666025 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -596.017559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661346 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.003 local terms energy: -160.804158 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.822 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -593.211001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307984 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.297 local terms energy: -164.963665 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -570.321737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805544 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.280 local terms energy: -150.170904 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -576.391940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796620 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.006 local terms energy: -158.122556 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -569.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702731 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.001 local terms energy: -154.307591 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -568.603237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940128 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.002 local terms energy: -149.779759 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -51.423 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: 148 Temperature: 1.200000 Total energy: -558.494826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.769610 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.122 local terms energy: -147.053995 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -500.942106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.942106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436428 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.785 local terms energy: -128.980659 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -38.639 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -501.386446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326880 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -136.574 Base-Backbone interact. energy: -1.003 local terms energy: -123.531430 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -410.066066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.066066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.081359 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -119.085 Base-Backbone interact. energy: 0.878 local terms energy: -111.897972 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -597.590641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698667 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.000 local terms energy: -158.516257 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -581.923459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024803 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.990073 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -589.959535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159070 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.003 local terms energy: -156.201547 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.293 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: 149 Temperature: 1.050000 Total energy: -574.925828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457734 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -163.354 Base-Backbone interact. energy: 0.320 local terms energy: -159.449246 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -572.226802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.226802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753478 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.009 local terms energy: -149.589072 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -563.803484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110042 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.005 local terms energy: -156.023222 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.926 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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -569.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.088745 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -152.854681 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -502.468355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.468355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833315 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -140.559 Base-Backbone interact. energy: 1.134 local terms energy: -121.696189 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -498.443503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.443503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.638324 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -138.232 Base-Backbone interact. energy: 2.638 local terms energy: -135.756851 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.859 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -430.587945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.587945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.761582 (E_RNA) where: Base-Base interactions energy: -311.873 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.020 local terms energy: -123.868488 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.023701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.063295 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.041 local terms energy: -170.417099 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -51.542 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: 150 Temperature: 0.950000 Total energy: -594.608264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747199 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.004 local terms energy: -159.453618 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -584.984084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233684 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.005 local terms energy: -157.519836 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -586.813485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182320 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.213 local terms energy: -159.897582 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.664 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -571.139610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479095 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.003 local terms energy: -153.872408 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -568.772296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.772296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317443 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.003 local terms energy: -156.191760 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -567.134698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.134698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715781 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.001 local terms energy: -158.205105 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.573 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -494.627107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.627107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.403554 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -131.638 Base-Backbone interact. energy: -2.499 local terms energy: -131.662178 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -463.783319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.268616 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -124.036 Base-Backbone interact. energy: 0.616 local terms energy: -121.848979 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -505.815451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562030 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -130.659 Base-Backbone interact. energy: 1.317 local terms energy: -136.574734 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.836 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -596.890932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967162 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -163.979745 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -591.730582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934655 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.722612 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -584.260843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835618 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.220 local terms energy: -157.108905 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.230805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860925 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.001 local terms energy: -154.174357 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -577.954332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.954332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213230 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.001 local terms energy: -155.242097 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -562.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044997 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.006 local terms energy: -149.100204 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -561.293365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961563 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.002 local terms energy: -147.848957 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -498.585284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.573437 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -128.712 Base-Backbone interact. energy: 1.076 local terms energy: -138.932554 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.708 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -471.497943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.497943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.787376 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -128.402 Base-Backbone interact. energy: -0.267 local terms energy: -117.829978 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -502.767481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.767481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.443007 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -145.702 Base-Backbone interact. energy: 2.189 local terms energy: -128.381262 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -595.955822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000189 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.003 local terms energy: -160.584126 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -590.568206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678544 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.005 local terms energy: -154.631326 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -581.696602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.696602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995243 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.004 local terms energy: -154.653867 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.796 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -586.127709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.314334 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -164.587 Base-Backbone interact. energy: 3.662 local terms energy: -156.666902 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.240 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -571.718366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840870 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.076668 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -565.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938971 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.814 local terms energy: -143.773653 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.947 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -568.247168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181078 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.006 local terms energy: -153.410438 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -47.499 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -496.304531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.351983 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -127.493 Base-Backbone interact. energy: 0.288 local terms energy: -130.622462 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -502.514763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.514763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.492884 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -138.185 Base-Backbone interact. energy: 1.385 local terms energy: -130.282124 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.022 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -471.990771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.990771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.972282 (E_RNA) where: Base-Base interactions energy: -361.095 where: short stacking energy: -137.092 Base-Backbone interact. energy: 3.457 local terms energy: -117.333872 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -595.583300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675584 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.198 local terms energy: -157.082844 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.925236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285070 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.281 local terms energy: -165.171267 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.858 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -580.411085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.507697 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.164 local terms energy: -156.241774 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.617 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -577.882766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.448266 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.044 local terms energy: -160.832766 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -563.848681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013048 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.157 local terms energy: -151.393319 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -46.842 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.941094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405377 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.131 local terms energy: -148.788192 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -47.738 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -554.908261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659775 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.024 local terms energy: -141.966082 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -47.588 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -505.265899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.840739 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -144.726 Base-Backbone interact. energy: 1.636 local terms energy: -130.471742 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -487.278590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.278590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047416 (E_RNA) where: Base-Base interactions energy: -347.136 where: short stacking energy: -129.096 Base-Backbone interact. energy: -1.035 local terms energy: -139.877046 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -478.782170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530438 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -135.183 Base-Backbone interact. energy: 1.563 local terms energy: -130.529578 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -597.912645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156403 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.001 local terms energy: -168.562371 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -579.524517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855340 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.002 local terms energy: -164.901634 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -600.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320383 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.166 local terms energy: -167.341913 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -579.990604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342214 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.181 local terms energy: -157.447329 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.452 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -569.317196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736359 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.043 local terms energy: -151.505250 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -561.660550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.660550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129337 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.002 local terms energy: -146.928575 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -554.275098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525990 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.002 local terms energy: -151.472538 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -517.051917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.051917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798675 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -143.057 Base-Backbone interact. energy: 1.022 local terms energy: -137.174621 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -484.693703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.693703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518645 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -135.942 Base-Backbone interact. energy: 0.041 local terms energy: -132.756392 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -475.991556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.991556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190679 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -129.785 Base-Backbone interact. energy: 0.205 local terms energy: -118.731827 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -597.784243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.784243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826973 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.321 local terms energy: -162.274670 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -591.950172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128833 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.289 local terms energy: -155.703623 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.925 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: 155 Temperature: 1.000000 Total energy: -580.726882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292637 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.004 local terms energy: -164.068694 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.825 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -578.834459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276493 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.160 local terms energy: -158.179554 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -569.832032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232451 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.043 local terms energy: -153.025572 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -564.753296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242958 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.048 local terms energy: -146.389856 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.960 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -563.178019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523096 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.005 local terms energy: -142.759148 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.676 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: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -489.131381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.351817 (E_RNA) where: Base-Base interactions energy: -363.529 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.105 local terms energy: -126.717407 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -493.440123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.440123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.310604 (E_RNA) where: Base-Base interactions energy: -372.313 where: short stacking energy: -131.196 Base-Backbone interact. energy: 2.135 local terms energy: -126.132526 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 2.870 (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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -497.558584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225322 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.248 local terms energy: -139.325140 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -594.468791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.543120 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.290 local terms energy: -162.199231 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.650 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -593.817865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051957 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -167.618 Base-Backbone interact. energy: 0.397 local terms energy: -165.055918 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -584.616576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772609 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.042 local terms energy: -156.480394 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -590.635325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031592 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.122 local terms energy: -162.570972 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -567.846714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204133 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.499 local terms energy: -154.652854 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -566.866904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366730 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.001 local terms energy: -159.448672 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -560.924658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328035 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.003 local terms energy: -151.434298 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -488.981053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.981053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.711181 (E_RNA) where: Base-Base interactions energy: -353.075 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.152 local terms energy: -139.484244 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -475.718015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.718015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.515664 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -132.336 Base-Backbone interact. energy: 0.112 local terms energy: -124.298574 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -507.245683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.245683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.476423 (E_RNA) where: Base-Base interactions energy: -378.758 where: short stacking energy: -129.538 Base-Backbone interact. energy: 3.124 local terms energy: -131.842311 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -39.523 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -602.034371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421753 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -165.215030 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -588.831548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019634 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.041 local terms energy: -155.067642 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -584.512353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683555 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.001 local terms energy: -161.084719 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -581.599802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789943 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -153.892689 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -567.140817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.140817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472072 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.007 local terms energy: -145.059887 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.719 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.380048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594333 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.575 local terms energy: -160.605153 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.774 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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -554.142849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.142849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729380 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.003 local terms energy: -149.949527 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.438 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -498.974113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.974113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761899 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -133.866 Base-Backbone interact. energy: 0.524 local terms energy: -140.120126 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 1.788 (S_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: 157 Temperature: 1.300000 Total energy: -486.375007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.375007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.363593 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -134.622 Base-Backbone interact. energy: 2.565 local terms energy: -126.214965 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -471.979269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.979269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.329983 (E_RNA) where: Base-Base interactions energy: -361.355 where: short stacking energy: -135.084 Base-Backbone interact. energy: 0.478 local terms energy: -112.452657 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.351 (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: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -603.714177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937727 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.008 local terms energy: -168.810041 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -599.773549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.773549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.990520 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.290 local terms energy: -167.185478 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.404 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: 158 Temperature: 1.000000 Total energy: -588.147161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328774 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.123 local terms energy: -165.342818 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -581.395696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.395696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672618 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.004 local terms energy: -156.831621 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.454 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -575.802980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042711 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.002 local terms energy: -157.293322 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -552.921103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339184 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.526 local terms energy: -147.366712 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -45.483 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -502.821488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.821488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.857930 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.321 local terms energy: -132.725025 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -539.379980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828490 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.157 local terms energy: -144.267208 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -498.544427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.544427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.003253 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -137.169 Base-Backbone interact. energy: 2.172 local terms energy: -125.439159 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.783 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -499.668657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.668657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.481870 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -144.976 Base-Backbone interact. energy: 1.910 local terms energy: -125.742357 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -597.942615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262607 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.003 local terms energy: -172.039591 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -593.929480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250726 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.211 local terms energy: -160.463048 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -588.303829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556482 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.001 local terms energy: -157.415744 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -580.539130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958156 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -158.867651 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -568.542848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687858 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.000 local terms energy: -150.984852 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -557.914300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091044 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -154.205 Base-Backbone interact. energy: 1.182 local terms energy: -157.268158 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -509.323123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.323123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317115 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.604 local terms energy: -131.533054 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -543.689455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611864 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.003 local terms energy: -141.555609 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -45.526 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -492.688945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.688945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.260118 (E_RNA) where: Base-Base interactions energy: -353.957 where: short stacking energy: -131.924 Base-Backbone interact. energy: 0.091 local terms energy: -140.394629 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -500.467335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.467335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.739163 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -151.029 Base-Backbone interact. energy: 3.215 local terms energy: -124.876310 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.272 (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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -605.589753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786080 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.001 local terms energy: -158.653331 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -600.839556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963220 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.006 local terms energy: -162.549228 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -589.788728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871405 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.045 local terms energy: -161.524654 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -583.453343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585343 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.001 local terms energy: -164.121236 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -564.290279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.290279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917835 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.010 local terms energy: -157.131482 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -564.798628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316476 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.001 local terms energy: -152.502194 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -556.866132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099797 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.415 local terms energy: -143.134345 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -508.310831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.310831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.639023 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -141.671 Base-Backbone interact. energy: 1.104 local terms energy: -133.045101 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 1.328 (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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -511.242204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.242204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.513849 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -135.567 Base-Backbone interact. energy: 1.217 local terms energy: -136.324923 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -40.207 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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -483.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.412581 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.561 local terms energy: -129.758354 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -596.932003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.139079 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.008 local terms energy: -166.934454 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -586.214657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479746 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.012 local terms energy: -163.741673 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -586.352810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666287 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.323 local terms energy: -162.233137 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.862 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.903277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420153 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.000 local terms energy: -152.552464 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -569.671986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159618 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.007 local terms energy: -148.033785 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -50.889 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -569.237912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221509 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.002 local terms energy: -157.304941 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -548.446259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.722574 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.002 local terms energy: -137.616931 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.905 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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -503.703383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.995280 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -139.286 Base-Backbone interact. energy: 1.900 local terms energy: -118.383144 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -491.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166322 (E_RNA) where: Base-Base interactions energy: -363.592 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.291 local terms energy: -134.283995 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 6.311 (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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.409681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.640191 (E_RNA) where: Base-Base interactions energy: -357.075 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.118 local terms energy: -143.446936 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 3.231 (S_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: 162 Temperature: 0.900000 Total energy: -606.025541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236580 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.002 local terms energy: -170.663550 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -593.700331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.838686 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.014 local terms energy: -162.025322 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -48.526 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -583.799805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191235 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.700 local terms energy: -153.811684 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -591.081777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181684 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.295104 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -47.411 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -579.184981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348036 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.001 local terms energy: -153.868407 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -567.922883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262101 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.002 local terms energy: -138.973306 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.607 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: 162 Temperature: 1.200000 Total energy: -552.452919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047986 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.180 local terms energy: -149.591794 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -51.567 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -513.286683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.286683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.680035 (E_RNA) where: Base-Base interactions energy: -385.301 where: short stacking energy: -139.533 Base-Backbone interact. energy: 0.895 local terms energy: -129.274412 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -39.466 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -478.706335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.706335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.220506 (E_RNA) where: Base-Base interactions energy: -357.138 where: short stacking energy: -128.886 Base-Backbone interact. energy: 1.645 local terms energy: -123.727745 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -486.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.697184 (E_RNA) where: Base-Base interactions energy: -356.106 where: short stacking energy: -133.611 Base-Backbone interact. energy: 1.436 local terms energy: -135.027718 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -599.630784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.630784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816438 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.005 local terms energy: -162.475929 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -51.516 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: 163 Temperature: 0.950000 Total energy: -595.875561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216475 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.240 local terms energy: -160.141090 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -584.901880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106050 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -167.234 Base-Backbone interact. energy: 0.125 local terms energy: -153.132562 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.726295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947731 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.000 local terms energy: -163.362450 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -567.904009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233642 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.001 local terms energy: -152.575431 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.197 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -574.980929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149385 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.043 local terms energy: -155.652478 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.806 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: 163 Temperature: 1.200000 Total energy: -565.921817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.921817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292923 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.003 local terms energy: -150.037005 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -516.153004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.153004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602593 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -141.381 Base-Backbone interact. energy: 1.588 local terms energy: -136.393440 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -490.189873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.189873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775674 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -133.891 Base-Backbone interact. energy: 4.850 local terms energy: -119.630278 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -474.553551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.553551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.304003 (E_RNA) where: Base-Base interactions energy: -347.774 where: short stacking energy: -135.830 Base-Backbone interact. energy: 0.640 local terms energy: -130.169449 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -600.070854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277213 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.007 local terms energy: -163.919800 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -595.843801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145508 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.011 local terms energy: -160.401534 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -588.794133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.794133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948705 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.002 local terms energy: -160.872854 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -575.967917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.590077 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.156 local terms energy: -153.839288 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.781 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -582.433004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913722 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.005 local terms energy: -152.914861 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -561.197570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.197570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533863 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.001 local terms energy: -147.637679 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -561.993659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.993659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726742 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.002 local terms energy: -147.036810 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.829 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -513.882721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.616032 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -153.634 Base-Backbone interact. energy: 1.930 local terms energy: -127.255732 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -484.049884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.361195 (E_RNA) where: Base-Base interactions energy: -363.960 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.715 local terms energy: -120.686017 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.311 (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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -486.188420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.556253 (E_RNA) where: Base-Base interactions energy: -374.657 where: short stacking energy: -140.182 Base-Backbone interact. energy: 4.446 local terms energy: -116.344886 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -36.753 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -596.967738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116347 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.633 local terms energy: -156.890743 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.824 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -596.172435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253409 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.516885 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.388 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -592.091537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122027 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.004 local terms energy: -160.134564 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -576.423916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624904 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.005 local terms energy: -151.263617 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -571.278002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383503 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.024 local terms energy: -161.399704 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.701 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -574.816231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.816231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.915955 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.013 local terms energy: -157.973622 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.001 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -566.231900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.231900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590934 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -157.314 Base-Backbone interact. energy: 0.441 local terms energy: -152.488144 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -500.299489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.133414 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.546 local terms energy: -123.716448 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -470.142381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.142381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.882744 (E_RNA) where: Base-Base interactions energy: -347.450 where: short stacking energy: -127.950 Base-Backbone interact. energy: 0.979 local terms energy: -129.411705 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -473.729715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.729715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.634208 (E_RNA) where: Base-Base interactions energy: -355.050 where: short stacking energy: -135.016 Base-Backbone interact. energy: 3.079 local terms energy: -123.662814 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -596.381772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.668624 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.002 local terms energy: -162.483722 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.386 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: 166 Temperature: 0.950000 Total energy: -587.406943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610483 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -154.720929 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -588.637717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.637717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325306 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.593 local terms energy: -165.809528 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -586.311693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715781 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.005 local terms energy: -159.723345 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -573.325779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996170 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.000 local terms energy: -162.157433 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.439 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.851107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.962835 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.002 local terms energy: -150.910869 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.364 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -557.181772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.610979 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.021 local terms energy: -151.298326 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -502.754681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.754681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.811299 (E_RNA) where: Base-Base interactions energy: -375.863 where: short stacking energy: -140.876 Base-Backbone interact. energy: -1.207 local terms energy: -132.226828 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -476.824529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.824529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.743938 (E_RNA) where: Base-Base interactions energy: -352.980 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.687 local terms energy: -124.077241 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.480 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -433.873418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.873418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.386097 (E_RNA) where: Base-Base interactions energy: -333.846 where: short stacking energy: -127.949 Base-Backbone interact. energy: 0.617 local terms energy: -105.157188 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.662523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.044065 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.003 local terms energy: -164.514531 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -593.146556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209259 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.132 local terms energy: -163.086475 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -586.494176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517038 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.000 local terms energy: -159.302196 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.957 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -576.661563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901624 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.005 local terms energy: -162.853444 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.716 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -580.666103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218627 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.527 local terms energy: -161.922777 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.832 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -565.277422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591199 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.049 local terms energy: -159.880405 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.314 (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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -548.987997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137533 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.001 local terms energy: -142.626435 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -516.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.634854 (E_RNA) where: Base-Base interactions energy: -380.359 where: short stacking energy: -147.834 Base-Backbone interact. energy: 4.595 local terms energy: -141.870381 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -469.463305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.463305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.951475 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.755 local terms energy: -108.464200 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -446.534730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.534730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.962568 (E_RNA) where: Base-Base interactions energy: -338.087 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.903 local terms energy: -110.971986 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -597.300311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.300311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523485 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.003 local terms energy: -161.334136 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.600 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -589.722131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009471 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.646259 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -589.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680183 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.331 local terms energy: -160.177004 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -582.338726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581490 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.003 local terms energy: -158.811607 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -565.903798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188392 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.003 local terms energy: -150.453623 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -565.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167367 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.002 local terms energy: -151.126223 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -520.331359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.645107 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -151.600 Base-Backbone interact. energy: 1.494 local terms energy: -135.559663 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -543.664771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.664771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.106265 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.001 local terms energy: -146.434466 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.949 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -480.013336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.013336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148974 (E_RNA) where: Base-Base interactions energy: -354.383 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.123 local terms energy: -127.643163 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -453.065846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.885228 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.300 local terms energy: -114.473886 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -596.480249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820823 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.596 local terms energy: -166.729655 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -589.533866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.686467 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.007 local terms energy: -157.259649 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -582.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962229 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.168 local terms energy: -155.267045 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -581.849089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147625 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.000 local terms energy: -157.381197 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.757 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -573.089437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132658 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.001 local terms energy: -153.321074 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -558.895096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491933 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.168 local terms energy: -142.873098 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -514.153411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.153411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.976235 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -151.139 Base-Backbone interact. energy: -1.239 local terms energy: -114.985029 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -37.773 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: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -546.822249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409134 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.002 local terms energy: -144.782375 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -44.736 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -488.482586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.482586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029623 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -136.896 Base-Backbone interact. energy: -0.967 local terms energy: -129.053616 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.547 (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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -459.483821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.483821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.281846 (E_RNA) where: Base-Base interactions energy: -354.533 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.692 local terms energy: -106.056734 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -604.177459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631068 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.002 local terms energy: -173.669979 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -587.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844299 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.048 local terms energy: -149.879559 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -580.669955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798701 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -146.881148 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -575.491689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.491689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662400 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.021668 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -570.177168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404572 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.001 local terms energy: -153.269415 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -577.428976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751474 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.024 local terms energy: -154.577038 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -51.892 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -554.995290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052075 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.049 local terms energy: -156.331455 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.243 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -525.080396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.080396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.622778 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -152.512 Base-Backbone interact. energy: 2.675 local terms energy: -124.037257 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -472.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.151778 (E_RNA) where: Base-Base interactions energy: -352.006 where: short stacking energy: -137.771 Base-Backbone interact. energy: -1.331 local terms energy: -123.814059 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -476.840592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.840592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517245 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -129.159 Base-Backbone interact. energy: -0.625 local terms energy: -123.683585 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -598.602932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892322 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -165.669910 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.639 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -593.923463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164702 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.439526 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.931 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -580.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919012 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.004 local terms energy: -155.035174 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.118 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: 171 Temperature: 1.050000 Total energy: -579.258490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429771 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.001 local terms energy: -155.572034 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.457 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: 171 Temperature: 1.100000 Total energy: -567.424231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762268 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.046 local terms energy: -150.938044 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.896 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -574.515285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.665720 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.001 local terms energy: -155.610258 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -565.174841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619366 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.002 local terms energy: -159.302934 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.929 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -508.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468909 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -139.840 Base-Backbone interact. energy: -1.147 local terms energy: -133.664713 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -486.968615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268302 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.312 local terms energy: -135.284988 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -471.233253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.233253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.658025 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.735 local terms energy: -122.010620 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -593.715724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.151165 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -166.540444 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.414 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -598.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930954 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.043 local terms energy: -167.957905 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.022 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -586.006554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082039 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.002 local terms energy: -150.424331 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.917 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -576.399783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660666 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.016 local terms energy: -156.498669 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.298 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: 172 Temperature: 1.100000 Total energy: -571.756377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942378 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.241 local terms energy: -150.727493 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -554.348486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672614 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.003 local terms energy: -133.636234 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -47.529 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -559.034700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.704340 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.003 local terms energy: -141.314105 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -511.030653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508908 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -148.703 Base-Backbone interact. energy: -1.238 local terms energy: -122.275171 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -497.233509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.233509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.026086 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -132.772 Base-Backbone interact. energy: -1.475 local terms energy: -137.781697 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -477.705189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.705189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.104915 (E_RNA) where: Base-Base interactions energy: -339.636 where: short stacking energy: -124.990 Base-Backbone interact. energy: -1.156 local terms energy: -138.312732 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -589.294938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519428 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.001 local terms energy: -150.391012 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -593.976443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381000 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.005 local terms energy: -163.775915 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -585.577189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107683 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.158 local terms energy: -154.963118 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -585.888631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.888631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131878 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.636141 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -556.977784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453847 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.174 local terms energy: -141.811516 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -557.117467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361754 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.002 local terms energy: -136.385134 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -46.123 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: 173 Temperature: 1.200000 Total energy: -559.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.785030 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.003 local terms energy: -141.634454 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.413 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -501.492800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.492800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.460647 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -138.573 Base-Backbone interact. energy: 0.960 local terms energy: -133.582062 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.299 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -493.412564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.412564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.943945 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -135.021 Base-Backbone interact. energy: 1.968 local terms energy: -129.621571 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -473.452677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.243642 (E_RNA) where: Base-Base interactions energy: -351.072 where: short stacking energy: -133.845 Base-Backbone interact. energy: 0.879 local terms energy: -125.050568 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -602.200882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827790 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.628 local terms energy: -164.877071 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.244 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -584.573836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669725 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.239 local terms energy: -153.826479 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -581.756515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101640 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.007 local terms energy: -153.848086 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -583.671017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205931 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.000 local terms energy: -157.926840 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.700 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -568.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218323 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.002 local terms energy: -156.116597 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -554.346702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877048 (E_RNA) where: Base-Base interactions energy: -404.728 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.001 local terms energy: -150.198396 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -508.784848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.784848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122746 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -134.668 Base-Backbone interact. energy: -1.144 local terms energy: -133.217004 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -39.287 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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -548.998613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332912 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.011 local terms energy: -139.257028 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.018 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -467.044127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.044127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.070665 (E_RNA) where: Base-Base interactions energy: -343.062 where: short stacking energy: -120.264 Base-Backbone interact. energy: 2.453 local terms energy: -128.462181 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -498.164474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.164474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.659362 (E_RNA) where: Base-Base interactions energy: -373.924 where: short stacking energy: -132.988 Base-Backbone interact. energy: 0.532 local terms energy: -127.047571 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -600.719109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843494 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.123 local terms energy: -163.946953 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -591.638380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782995 (E_RNA) where: Base-Base interactions energy: -426.792 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.003 local terms energy: -164.987951 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -582.545868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836637 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.009 local terms energy: -151.999389 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -573.351329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412938 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.000 local terms energy: -146.677513 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -574.337290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.753655 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.002 local terms energy: -156.936592 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -48.851 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -565.841047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060787 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.002 local terms energy: -147.598547 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -47.589 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -516.560030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.560030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.468721 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -134.580 Base-Backbone interact. energy: 3.592 local terms energy: -147.138337 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -41.902 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -558.332581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095652 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.246 local terms energy: -147.918878 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -497.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.733866 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -128.757 Base-Backbone interact. energy: -0.999 local terms energy: -131.074732 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -482.833744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.833744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.304323 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -130.734 Base-Backbone interact. energy: 0.210 local terms energy: -129.492281 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -598.357959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883277 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.575 local terms energy: -164.738937 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -593.791410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.791410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987924 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -162.203280 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -579.848401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532168 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -143.755913 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -48.875 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -573.526647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879288 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.038 local terms energy: -152.763348 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.202 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -574.128486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339061 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.002 local terms energy: -149.599307 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.022 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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -567.437262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.437262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829014 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.002 local terms energy: -148.243583 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.329 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -554.038012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349329 (E_RNA) where: Base-Base interactions energy: -415.816 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.014 local terms energy: -138.913732 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.311 (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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -485.371764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.371764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.633218 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.316 local terms energy: -117.547248 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -484.216473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.564570 (E_RNA) where: Base-Base interactions energy: -350.783 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.234 local terms energy: -134.547488 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -475.716696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.716696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320472 (E_RNA) where: Base-Base interactions energy: -357.854 where: short stacking energy: -130.111 Base-Backbone interact. energy: 1.089 local terms energy: -122.554730 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -34.085 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.272200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.272200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525205 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.000 local terms energy: -166.192538 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.672 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -593.517698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769212 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.014 local terms energy: -161.657711 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -593.608245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128551 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.003 local terms energy: -157.085510 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -583.360682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592713 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -160.451 Base-Backbone interact. energy: 0.540 local terms energy: -162.444719 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -572.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483037 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.239 local terms energy: -153.549676 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.533 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -563.041453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705266 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -151.740 Base-Backbone interact. energy: 0.050 local terms energy: -153.351768 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -51.373 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -558.147286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.818589 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.038 local terms energy: -149.324086 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.265 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: 177 Temperature: 1.250000 Total energy: -501.864639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.474089 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -134.917 Base-Backbone interact. energy: -1.365 local terms energy: -133.607925 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 1.609 (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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -481.087135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.167445 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -135.296 Base-Backbone interact. energy: 4.667 local terms energy: -114.139274 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -479.168291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.168291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.706270 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.265 local terms energy: -114.118945 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -595.675067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791061 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.001 local terms energy: -167.098936 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -591.447030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732303 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.002 local terms energy: -176.401251 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -585.857303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958585 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.001 local terms energy: -163.741988 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -583.169609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.169609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461090 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.001 local terms energy: -160.212670 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -570.804599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436743 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.158 local terms energy: -160.737217 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -578.419383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780712 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.003 local terms energy: -154.164485 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -46.830 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -550.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981793 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.069 local terms energy: -140.657993 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -493.089931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808284 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.881 local terms energy: -125.171131 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -483.706652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.706652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.094179 (E_RNA) where: Base-Base interactions energy: -357.671 where: short stacking energy: -130.764 Base-Backbone interact. energy: 0.183 local terms energy: -128.605987 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -475.151662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.151662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.341144 (E_RNA) where: Base-Base interactions energy: -359.286 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.084 local terms energy: -118.971159 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -600.521739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.521739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663175 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -170.314955 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -50.263 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -600.837775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.967502 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.000 local terms energy: -170.719830 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -600.421646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472002 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.007 local terms energy: -160.116165 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -564.322495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148965 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -159.595 Base-Backbone interact. energy: 0.668 local terms energy: -155.308881 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -47.453 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -571.198351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147494 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.000 local terms energy: -159.634499 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -47.916 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -553.478412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.681321 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.003 local terms energy: -133.574636 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -563.540907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203266 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.003 local terms energy: -148.002921 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -505.179441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.179441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.613550 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -141.013 Base-Backbone interact. energy: -1.103 local terms energy: -135.221094 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -485.217427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.217427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.224056 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.041 local terms energy: -130.657201 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -34.794 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -469.085733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.085733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.806769 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.272 local terms energy: -123.248507 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.721 (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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -603.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813524 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.000 local terms energy: -167.950580 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -593.609132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734481 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.000 local terms energy: -165.771909 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -51.585 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -581.157677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287393 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.010 local terms energy: -157.022908 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -582.797642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.797642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067158 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.123 local terms energy: -159.514345 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -568.882838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009635 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.001 local terms energy: -155.680722 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -562.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389352 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.047 local terms energy: -139.507241 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.990 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -556.805737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.805737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755186 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.004 local terms energy: -151.037135 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.320 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -517.115748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209443 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -147.364 Base-Backbone interact. energy: 0.836 local terms energy: -131.368470 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -472.917946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.367711 (E_RNA) where: Base-Base interactions energy: -352.440 where: short stacking energy: -135.425 Base-Backbone interact. energy: 0.295 local terms energy: -123.222154 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -40.517 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -471.843724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.095061 (E_RNA) where: Base-Base interactions energy: -349.457 where: short stacking energy: -131.983 Base-Backbone interact. energy: 0.890 local terms energy: -129.528016 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -597.147984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260476 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.000 local terms energy: -163.131352 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -593.425617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480614 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.000 local terms energy: -160.497004 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.749290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966038 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.241 local terms energy: -148.427643 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.217 (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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.163556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.492274 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.000 local terms energy: -152.668182 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -564.189658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430561 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.002 local terms energy: -145.229738 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.256 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -567.922431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375604 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.002 local terms energy: -154.987979 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -555.488927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715996 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.001 local terms energy: -142.173315 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -503.157869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.157869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.721290 (E_RNA) where: Base-Base interactions energy: -379.234 where: short stacking energy: -142.506 Base-Backbone interact. energy: 0.290 local terms energy: -125.374605 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -473.857322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.857322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.830590 (E_RNA) where: Base-Base interactions energy: -339.491 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.279 local terms energy: -136.060633 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -37.105 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -473.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.401665 (E_RNA) where: Base-Base interactions energy: -354.091 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.240 local terms energy: -122.070314 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -609.052381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114429 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.001 local terms energy: -170.029097 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.159836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562678 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.042 local terms energy: -167.110884 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -579.072557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185473 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.031 local terms energy: -151.946224 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -576.686803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.033768 (E_RNA) where: Base-Base interactions energy: -410.661 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.240 local terms energy: -166.935434 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -559.004869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562770 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -134.550049 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -572.346115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.397764 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.005 local terms energy: -145.019079 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.286 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -561.842975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274105 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -142.919500 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.431 (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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -504.193601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.193601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.453153 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -140.544 Base-Backbone interact. energy: 0.713 local terms energy: -123.656704 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 6.260 (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: 182 Temperature: 1.300000 Total energy: -492.023045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437755 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -146.020 Base-Backbone interact. energy: 0.090 local terms energy: -123.074400 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -457.845667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.845667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510496 (E_RNA) where: Base-Base interactions energy: -349.224 where: short stacking energy: -127.863 Base-Backbone interact. energy: 2.238 local terms energy: -114.525086 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -597.165246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.165246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230659 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.001 local terms energy: -160.013068 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.393 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: 183 Temperature: 0.950000 Total energy: -586.537973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.537973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671234 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.001 local terms energy: -151.804028 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -584.593574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812924 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -158.059462 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.285 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -575.420459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766494 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.002 local terms energy: -151.832451 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -577.426369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760343 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.000 local terms energy: -153.425795 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -572.339081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489855 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.248 local terms energy: -158.778750 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -562.478889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.115713 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.002 local terms energy: -152.637762 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -498.954854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232734 (E_RNA) where: Base-Base interactions energy: -378.254 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.583 local terms energy: -122.561378 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -493.185970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.185970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.518637 (E_RNA) where: Base-Base interactions energy: -366.989 where: short stacking energy: -138.272 Base-Backbone interact. energy: -1.758 local terms energy: -125.771421 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -470.726102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.726102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.202200 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -139.366 Base-Backbone interact. energy: 1.239 local terms energy: -118.791280 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -604.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849583 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.164 local terms energy: -174.574535 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.450305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.450305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.947653 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.000 local terms energy: -159.775620 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -583.619397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750908 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.004 local terms energy: -160.453918 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.197 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: 184 Temperature: 1.050000 Total energy: -572.369262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515055 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.002 local terms energy: -150.985145 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -46.262 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -577.080948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656714 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.001 local terms energy: -155.929515 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -560.465528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653171 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.307 local terms energy: -147.189650 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -47.846 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -565.686284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082466 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.001 local terms energy: -149.248411 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.780421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.780421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.628925 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -134.108 Base-Backbone interact. energy: 2.164 local terms energy: -138.167860 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -482.753441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.753441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.975917 (E_RNA) where: Base-Base interactions energy: -356.839 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.014 local terms energy: -127.122498 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -483.873815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594885 (E_RNA) where: Base-Base interactions energy: -350.945 where: short stacking energy: -129.133 Base-Backbone interact. energy: -3.056 local terms energy: -131.593891 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 1.721 (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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -601.328717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.328717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477786 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -161.700 Base-Backbone interact. energy: 0.862 local terms energy: -167.039482 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.514270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962384 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.002 local terms energy: -167.070909 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -584.936135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224969 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.002 local terms energy: -163.759814 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -590.034923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358070 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -161.882032 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.533 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -573.010941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211225 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.008 local terms energy: -156.792561 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -565.395292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.395292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905333 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.002 local terms energy: -144.167758 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.480 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: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -557.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242958 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.004 local terms energy: -146.968724 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.162 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -504.023952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.023952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.336455 (E_RNA) where: Base-Base interactions energy: -376.461 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.785 local terms energy: -129.090907 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -492.805489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.805489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.421813 (E_RNA) where: Base-Base interactions energy: -361.461 where: short stacking energy: -142.630 Base-Backbone interact. energy: 0.601 local terms energy: -133.561678 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -495.608386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928010 (E_RNA) where: Base-Base interactions energy: -368.255 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.063 local terms energy: -129.392876 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -598.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423041 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.000 local terms energy: -164.962285 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -596.406312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586902 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.019 local terms energy: -164.179205 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.339 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -586.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811406 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.048 local terms energy: -163.266531 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -570.581282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015574 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.242 local terms energy: -156.127513 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -574.348502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.348502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834211 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.012 local terms energy: -148.944518 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.428 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -554.544569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146365 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -156.047 Base-Backbone interact. energy: 0.936 local terms energy: -149.965244 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -47.902 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -553.329137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.329137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008246 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.553 local terms energy: -143.915121 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -46.426 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -526.899972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371597 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.285 local terms energy: -128.799565 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -499.778902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.778902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547102 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.677 local terms energy: -123.157544 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -471.824027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.125170 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.321 local terms energy: -139.782573 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.798473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.798473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851661 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.732870 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.806 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -590.630004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868660 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.575 local terms energy: -161.383990 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -585.622283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730575 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.166 local terms energy: -154.520350 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -582.281022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528756 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.001 local terms energy: -153.066999 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -573.433182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205611 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.013 local terms energy: -155.883370 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -556.500067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.500067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.982430 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.917 local terms energy: -143.324729 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.823 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: 187 Temperature: 1.200000 Total energy: -554.650907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016698 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.173 local terms energy: -151.257577 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -495.245391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.245391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.920846 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.640 local terms energy: -134.444804 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -512.929509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.857749 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -138.333 Base-Backbone interact. energy: -1.058 local terms energy: -136.089997 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -41.806 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -470.537074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.537074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.469089 (E_RNA) where: Base-Base interactions energy: -358.305 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.129 local terms energy: -113.034900 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.095 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -597.155296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.155296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345985 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.005 local terms energy: -165.645637 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -596.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554911 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.000 local terms energy: -156.032619 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -52.015 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.599230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.468521 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.043 local terms energy: -158.972790 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -577.164703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601201 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.001 local terms energy: -148.874149 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -49.247 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -564.047060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806653 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.008 local terms energy: -144.977960 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -46.834 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -571.788991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209892 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.014 local terms energy: -164.565905 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -554.464016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.640605 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.169 local terms energy: -146.492146 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.736 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -490.072796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.072796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.812753 (E_RNA) where: Base-Base interactions energy: -377.960 where: short stacking energy: -137.444 Base-Backbone interact. energy: 2.795 local terms energy: -115.647410 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -496.289473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.289473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283945 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -132.135 Base-Backbone interact. energy: -1.423 local terms energy: -122.829969 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -481.616901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.616901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302183 (E_RNA) where: Base-Base interactions energy: -346.982 where: short stacking energy: -132.820 Base-Backbone interact. energy: 0.315 local terms energy: -137.634318 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -592.639639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885206 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.002 local terms energy: -162.061596 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -588.230549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449027 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.002 local terms energy: -164.093240 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.320 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -583.591667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797121 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -157.957099 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -51.278 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -584.697873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136924 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.005 local terms energy: -156.311991 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.497 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: 189 Temperature: 1.100000 Total energy: -556.895783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578869 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.045 local terms energy: -144.654949 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -559.896903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410211 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.002 local terms energy: -150.554440 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.464311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689268 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.360 local terms energy: -149.079139 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.697 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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -509.733602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.733602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.454572 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.686 local terms energy: -131.732734 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -490.235472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.235472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.582447 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.579 local terms energy: -123.181074 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -473.588388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.588388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.715669 (E_RNA) where: Base-Base interactions energy: -351.652 where: short stacking energy: -126.872 Base-Backbone interact. energy: 6.925 local terms energy: -129.988238 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -599.285370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434511 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.005 local terms energy: -163.185262 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.779 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -586.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724876 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.042 local terms energy: -160.236415 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -590.024817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324622 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.290 local terms energy: -160.906515 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.011 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: 190 Temperature: 1.050000 Total energy: -578.902721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.902721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929477 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -151.320096 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.798806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355453 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.050 local terms energy: -149.828135 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -554.232166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646229 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.017 local terms energy: -146.044194 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.321 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: 190 Temperature: 1.200000 Total energy: -571.603892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195510 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.002 local terms energy: -153.926912 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.616 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -498.792668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292041 (E_RNA) where: Base-Base interactions energy: -383.868 where: short stacking energy: -141.981 Base-Backbone interact. energy: 2.819 local terms energy: -120.680961 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -475.378224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.378224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782245 (E_RNA) where: Base-Base interactions energy: -348.618 where: short stacking energy: -127.001 Base-Backbone interact. energy: -0.179 local terms energy: -127.985356 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -479.848280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.848280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383869 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.326 local terms energy: -123.903642 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -613.932731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.932731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092341 (E_RNA) where: Base-Base interactions energy: -447.587 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.001 local terms energy: -166.504422 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -52.062 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -579.942410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408353 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.157 local terms energy: -155.875869 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -49.635 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -586.237301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498103 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.583 local terms energy: -163.459574 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -583.815075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.301876 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.002 local terms energy: -163.267709 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -572.090448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200144 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.003 local terms energy: -147.254279 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -571.816416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998532 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -156.624 Base-Backbone interact. energy: 0.135 local terms energy: -157.006880 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -553.240018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.240018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581656 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.001 local terms energy: -146.741299 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.229 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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -501.799206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.799206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407679 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.535 local terms energy: -118.835098 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -35.057 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -485.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.034872 (E_RNA) where: Base-Base interactions energy: -354.251 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.361 local terms energy: -135.422112 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 4.393 (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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -493.630265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.630265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.607388 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.304 local terms energy: -113.301905 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -4.124 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -591.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160026 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.004 local terms energy: -158.510310 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -587.226123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618047 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.215 local terms energy: -165.622624 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -581.757693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056005 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.001 local terms energy: -160.412890 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -578.123010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446932 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.002 local terms energy: -156.308287 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -574.522773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723492 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.006 local terms energy: -150.884664 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -579.500383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.579145 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -152.170170 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -544.945930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.945930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181623 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.012 local terms energy: -146.202812 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -48.740 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -504.811792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.811792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.817853 (E_RNA) where: Base-Base interactions energy: -370.764 where: short stacking energy: -136.831 Base-Backbone interact. energy: -1.185 local terms energy: -133.910921 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -478.440976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.440976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.512492 (E_RNA) where: Base-Base interactions energy: -346.807 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.501 local terms energy: -135.733203 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 3.072 (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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -491.702069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.819072 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.020 local terms energy: -131.824641 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -595.798097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023718 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.165 local terms energy: -158.078276 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -587.729142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830301 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.580 local terms energy: -163.566922 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.240 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -590.961023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366289 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -164.421 Base-Backbone interact. energy: 0.116 local terms energy: -159.493040 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -578.937449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113170 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.008 local terms energy: -152.824049 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -564.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803003 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -158.113 Base-Backbone interact. energy: 0.414 local terms energy: -162.290025 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -565.352209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680153 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.283 local terms energy: -147.042072 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -52.285 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -577.819638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107787 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.576 local terms energy: -157.912427 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.046 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -483.278316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.278316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.563008 (E_RNA) where: Base-Base interactions energy: -354.748 where: short stacking energy: -132.508 Base-Backbone interact. energy: 2.256 local terms energy: -133.070929 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -490.911122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.911122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.258465 (E_RNA) where: Base-Base interactions energy: -371.992 where: short stacking energy: -137.647 Base-Backbone interact. energy: 0.883 local terms energy: -122.149482 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -508.769226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266575 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -138.664 Base-Backbone interact. energy: -1.440 local terms energy: -127.145487 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -592.095032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443590 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.240 local terms energy: -166.429633 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -589.408473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.408473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640842 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.486 local terms energy: -158.490370 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -590.933153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.933153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.003171 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.123 local terms energy: -164.901273 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -51.539 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -584.183184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461707 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.015 local terms energy: -164.989867 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.409 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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -576.363621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661387 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.004 local terms energy: -155.554983 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -562.133296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805174 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.118 local terms energy: -145.584467 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -563.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717439 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.000 local terms energy: -148.444765 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.210 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -495.468628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.593486 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -142.102 Base-Backbone interact. energy: 1.111 local terms energy: -131.344844 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -500.571697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303800 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -135.597 Base-Backbone interact. energy: 1.726 local terms energy: -135.641893 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.342 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -472.230250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.230250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264298 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -135.413 Base-Backbone interact. energy: 2.729 local terms energy: -122.888639 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -601.843019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926886 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.007 local terms energy: -163.581661 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.261 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -596.643538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.643538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808419 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.135 local terms energy: -163.098765 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -49.587 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: 195 Temperature: 1.000000 Total energy: -581.129506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.129506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240367 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -156.305925 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -579.013620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342063 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.317184 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.948 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -568.838257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113739 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.001 local terms energy: -155.810476 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -570.999868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280844 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.002 local terms energy: -151.683689 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -549.239126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.802610 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.047 local terms energy: -140.310753 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -49.499 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -520.611740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.611740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.710391 (E_RNA) where: Base-Base interactions energy: -373.140 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.107 local terms energy: -148.463614 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -486.657140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.657140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467574 (E_RNA) where: Base-Base interactions energy: -352.497 where: short stacking energy: -130.273 Base-Backbone interact. energy: -1.408 local terms energy: -134.562579 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -477.892295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217198 (E_RNA) where: Base-Base interactions energy: -354.300 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.435 local terms energy: -124.481873 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -596.818708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892084 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -164.564777 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -48.884 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -604.675248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.106317 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.006 local terms energy: -165.151653 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.308486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483608 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.001 local terms energy: -159.638186 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.826 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -570.201846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.309184 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.002 local terms energy: -152.523007 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -569.430816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542296 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.001 local terms energy: -148.229091 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -572.535831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031618 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.000 local terms energy: -147.837352 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -560.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289567 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.006 local terms energy: -152.168569 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -508.521278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.257333 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -137.877 Base-Backbone interact. energy: 0.623 local terms energy: -134.558957 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -40.017 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -488.163542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.163542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237693 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.780 local terms energy: -123.712809 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 3.074 (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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -475.477543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.477543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468193 (E_RNA) where: Base-Base interactions energy: -357.923 where: short stacking energy: -133.282 Base-Backbone interact. energy: 2.727 local terms energy: -121.272755 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -601.339413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684115 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.001 local terms energy: -168.267761 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.641 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -594.808735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944767 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.004 local terms energy: -159.036181 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.550 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.099083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578775 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.008 local terms energy: -168.169377 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -52.102 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -579.418312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511173 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.042 local terms energy: -146.498386 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -45.800 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -565.497948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886374 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.001 local terms energy: -152.988414 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -554.318993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590035 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.850249 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -569.107296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461405 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.123 local terms energy: -160.111531 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -486.903551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.903551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.083697 (E_RNA) where: Base-Base interactions energy: -370.176 where: short stacking energy: -135.272 Base-Backbone interact. energy: 0.174 local terms energy: -120.565173 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -499.459878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.459878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027765 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -137.668 Base-Backbone interact. energy: 1.156 local terms energy: -114.779671 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -472.686332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.455660 (E_RNA) where: Base-Base interactions energy: -355.279 where: short stacking energy: -139.357 Base-Backbone interact. energy: 4.319 local terms energy: -124.495547 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -598.219890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.474388 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.042 local terms energy: -158.044615 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.370 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -599.059490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136469 (E_RNA) where: Base-Base interactions energy: -426.217 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.006 local terms energy: -172.913786 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -586.686220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019610 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.584 local terms energy: -160.483512 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -576.097024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178794 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.004 local terms energy: -154.368160 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.512 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -566.851498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093675 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.003 local terms energy: -153.188423 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.525 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -559.988190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.593851 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.003 local terms energy: -151.651755 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -562.880978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427500 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.002 local terms energy: -151.440536 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -497.421603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.421603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066172 (E_RNA) where: Base-Base interactions energy: -369.874 where: short stacking energy: -141.652 Base-Backbone interact. energy: -1.132 local terms energy: -128.060435 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -489.271692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.271692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.444611 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -129.257 Base-Backbone interact. energy: 1.180 local terms energy: -127.218722 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 1.173 (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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -467.613113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.613113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.466219 (E_RNA) where: Base-Base interactions energy: -344.459 where: short stacking energy: -128.241 Base-Backbone interact. energy: 1.268 local terms energy: -127.275792 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -38.626 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -596.969661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282417 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.577 local terms energy: -164.060508 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.299 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.349702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554250 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.000 local terms energy: -160.542309 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -594.879486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.879486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897044 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.002 local terms energy: -160.642736 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -574.134868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.544300 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.006 local terms energy: -159.696771 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.059442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.845357 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.001 local terms energy: -167.342334 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -564.729449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168103 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.003 local terms energy: -146.075748 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -553.665702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.665702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598166 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.010 local terms energy: -138.910032 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -491.850956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.597891 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -121.176 Base-Backbone interact. energy: 1.505 local terms energy: -141.584497 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -35.493 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: 199 Temperature: 1.300000 Total energy: -497.151024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546093 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -138.651 Base-Backbone interact. energy: 0.537 local terms energy: -134.204301 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -475.356236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.481789 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.309 local terms energy: -135.857751 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -598.285115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481433 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.009 local terms energy: -161.790709 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -589.449405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.703476 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.017 local terms energy: -161.922700 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -586.306608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.598712 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -151.906023 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.659 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -584.678037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318009 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -158.074262 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -574.145930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221192 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.000 local terms energy: -148.183738 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.388 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: 200 Temperature: 1.150000 Total energy: -569.046103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552358 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.001 local terms energy: -154.253557 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -556.228457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652283 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.209 local terms energy: -141.953823 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -505.395249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.395249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.624478 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -134.611 Base-Backbone interact. energy: 1.094 local terms energy: -135.495455 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -35.956 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -491.417266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.332654 (E_RNA) where: Base-Base interactions energy: -362.518 where: short stacking energy: -136.652 Base-Backbone interact. energy: 0.002 local terms energy: -130.234816 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -478.402656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.402656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.595122 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -132.520 Base-Backbone interact. energy: -1.592 local terms energy: -117.478905 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.361398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561960 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.000 local terms energy: -168.965540 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -604.143554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177727 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.045 local terms energy: -161.196458 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -585.566727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889289 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.122 local terms energy: -152.862295 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -586.430147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625575 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.005 local terms energy: -154.885211 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -575.471500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987788 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.000 local terms energy: -158.172570 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.521 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -551.160502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603464 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.004 local terms energy: -149.206122 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -559.430074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755888 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.001 local terms energy: -148.273978 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.536 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -501.324048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408165 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.770 local terms energy: -131.745826 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -470.358428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.358428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001407 (E_RNA) where: Base-Base interactions energy: -346.587 where: short stacking energy: -130.401 Base-Backbone interact. energy: 0.385 local terms energy: -126.799503 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -471.796902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.796902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.659005 (E_RNA) where: Base-Base interactions energy: -345.343 where: short stacking energy: -128.920 Base-Backbone interact. energy: -1.736 local terms energy: -131.379228 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -596.822309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069991 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.281 local terms energy: -159.292139 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.449 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -591.154896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186053 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.001 local terms energy: -162.048680 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -588.495550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851712 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.005 local terms energy: -158.210679 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -579.977130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256067 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.006 local terms energy: -150.697608 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.523 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -566.351932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794934 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.014 local terms energy: -156.125733 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -560.302656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643401 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.001 local terms energy: -154.060194 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -557.373997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435871 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.157 local terms energy: -142.156768 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.650 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -496.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.606474 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.201 local terms energy: -116.630056 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -493.466769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.466769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.009250 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -130.115 Base-Backbone interact. energy: 1.042 local terms energy: -126.218309 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -461.549230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.549230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.949476 (E_RNA) where: Base-Base interactions energy: -347.219 where: short stacking energy: -130.054 Base-Backbone interact. energy: 6.675 local terms energy: -122.405756 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -601.021624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.021624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179098 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.017 local terms energy: -168.572026 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.503 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -592.996919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142332 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.130463 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -589.547890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738718 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.001 local terms energy: -162.895731 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -572.341596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.341596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439752 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.164 local terms energy: -152.909369 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -47.301 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: 203 Temperature: 1.100000 Total energy: -573.148985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569081 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.003 local terms energy: -167.421014 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.532 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -562.177473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615213 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.416 local terms energy: -147.645830 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -562.928962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293288 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.004 local terms energy: -148.521322 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.564 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -507.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.743652 (E_RNA) where: Base-Base interactions energy: -373.750 where: short stacking energy: -130.835 Base-Backbone interact. energy: 0.761 local terms energy: -136.754338 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -38.696 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -479.050584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.050584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.236421 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -140.166 Base-Backbone interact. energy: 1.195 local terms energy: -112.363785 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -443.769329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.769329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466741 (E_RNA) where: Base-Base interactions energy: -341.142 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.533 local terms energy: -114.791843 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -605.011103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456336 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.001 local terms energy: -174.452934 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -52.635 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -595.793222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133748 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.006 local terms energy: -165.880305 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -582.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954849 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -151.020842 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -570.286828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458074 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.192 local terms energy: -162.353600 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.866 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -560.027526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554132 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.001 local terms energy: -154.666500 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -569.386766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018876 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.008 local terms energy: -152.813439 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -561.486029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.486029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885523 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.001 local terms energy: -151.073743 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.856 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: 204 Temperature: 1.250000 Total energy: -500.614505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.614505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.469417 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.721 local terms energy: -128.325998 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -482.340205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.340205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244136 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -136.804 Base-Backbone interact. energy: 2.355 local terms energy: -117.425438 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -457.260002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045042 (E_RNA) where: Base-Base interactions energy: -335.577 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.544 local terms energy: -125.924154 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -611.704922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.704922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913944 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.011 local terms energy: -170.049797 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.492548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.651928 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.002 local terms energy: -162.924471 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -592.186890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479984 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -160.490 Base-Backbone interact. energy: 0.074 local terms energy: -165.802619 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -575.197365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331117 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.160 local terms energy: -149.497181 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.412 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -577.555840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597504 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.043 local terms energy: -158.228093 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.370 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -565.487275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.939788 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.018 local terms energy: -146.001320 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.799882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416168 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.048 local terms energy: -146.284035 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -504.980635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.980635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.267377 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -127.605 Base-Backbone interact. energy: -2.312 local terms energy: -136.050832 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -491.566772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.566772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449104 (E_RNA) where: Base-Base interactions energy: -364.652 where: short stacking energy: -135.547 Base-Backbone interact. energy: 2.521 local terms energy: -130.317951 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -468.324834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.324834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.515463 (E_RNA) where: Base-Base interactions energy: -352.374 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.363 local terms energy: -119.778918 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -603.903000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385539 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -166.383824 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -593.669442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902396 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.003 local terms energy: -164.237716 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.867 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: 206 Temperature: 1.000000 Total energy: -590.425588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519835 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.289 local terms energy: -162.765824 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -588.348183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483892 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.833032 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -51.435 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -574.627509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769087 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.043 local terms energy: -151.902754 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -582.592668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876519 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.002 local terms energy: -155.127411 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -49.878 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -549.056737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117679 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -158.181 Base-Backbone interact. energy: 0.600 local terms energy: -146.490890 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -501.452204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.452204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137097 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -133.533 Base-Backbone interact. energy: 1.130 local terms energy: -126.707112 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -472.228901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.385001 (E_RNA) where: Base-Base interactions energy: -349.600 where: short stacking energy: -131.598 Base-Backbone interact. energy: 1.054 local terms energy: -126.838729 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -452.043318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.043318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.093634 (E_RNA) where: Base-Base interactions energy: -349.045 where: short stacking energy: -135.941 Base-Backbone interact. energy: 0.290 local terms energy: -108.339206 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -600.426169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082038 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.166 local terms energy: -161.542597 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -591.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964609 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.000 local terms energy: -162.517833 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -48.497 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -586.591041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874761 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.007 local terms energy: -151.788503 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.067 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -583.045311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.045311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268623 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.000 local terms energy: -158.956666 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -569.907116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.907116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369063 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.005 local terms energy: -145.585280 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -561.678432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.318718 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.004 local terms energy: -148.600742 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.842 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -568.973345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324967 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.123 local terms energy: -144.416257 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -502.157018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.157018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049088 (E_RNA) where: Base-Base interactions energy: -372.555 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.769 local terms energy: -132.725647 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -492.025940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.025940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892613 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -144.525 Base-Backbone interact. energy: 6.410 local terms energy: -121.385277 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -463.240003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.838444 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.430 local terms energy: -130.469310 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 4.598 (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: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -600.177969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.177969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.529512 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.502 local terms energy: -169.925215 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -590.073140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255516 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -159.316822 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -591.591017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.591017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872625 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.239 local terms energy: -161.182468 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -51.567 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -586.123697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355797 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.005 local terms energy: -158.234301 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -578.904342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236954 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.005 local terms energy: -161.419009 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.128 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -557.508606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867626 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.203 local terms energy: -148.053516 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -501.795507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.446916 (E_RNA) where: Base-Base interactions energy: -377.022 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.226 local terms energy: -130.198545 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -559.182455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684430 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.002 local terms energy: -141.061513 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.556 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: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -472.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.613026 (E_RNA) where: Base-Base interactions energy: -351.867 where: short stacking energy: -129.701 Base-Backbone interact. energy: -0.277 local terms energy: -123.468196 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -474.831932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.791149 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -123.889 Base-Backbone interact. energy: 0.087 local terms energy: -126.530519 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -589.303240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709684 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.299 local terms energy: -159.029290 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.935 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -594.224772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561893 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.000 local terms energy: -163.008226 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -589.465346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646410 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.013 local terms energy: -161.116674 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -587.242966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.641607 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.006 local terms energy: -152.748617 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -583.983283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.983283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186933 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.208726 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.802 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: 209 Temperature: 1.150000 Total energy: -557.808676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.808676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.651052 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -158.285 Base-Backbone interact. energy: 1.516 local terms energy: -143.829680 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.797 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -518.487776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.487776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.143289 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.631 local terms energy: -136.292679 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -555.907703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.907703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548321 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.004 local terms energy: -153.631953 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.883 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -484.034497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.034497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.817280 (E_RNA) where: Base-Base interactions energy: -361.637 where: short stacking energy: -134.147 Base-Backbone interact. energy: 0.736 local terms energy: -126.915355 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -482.841118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062716 (E_RNA) where: Base-Base interactions energy: -353.256 where: short stacking energy: -128.383 Base-Backbone interact. energy: 3.609 local terms energy: -134.415605 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -601.535685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828971 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.817 local terms energy: -170.379726 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -583.509314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958439 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -159.684483 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -592.587219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122701 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.008 local terms energy: -171.261708 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -578.149219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.149219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539532 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.002 local terms energy: -146.930587 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -580.786980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070817 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.330 local terms energy: -159.215038 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -559.483247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.483247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923395 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -159.958 Base-Backbone interact. energy: 0.590 local terms energy: -148.856127 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.783 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -551.314734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961001 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.601 local terms energy: -150.057126 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -496.337404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.337404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.907779 (E_RNA) where: Base-Base interactions energy: -368.025 where: short stacking energy: -138.527 Base-Backbone interact. energy: 1.169 local terms energy: -134.051790 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -493.568380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.568380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.526723 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -132.759 Base-Backbone interact. energy: 0.460 local terms energy: -122.914637 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -479.707463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.904038 (E_RNA) where: Base-Base interactions energy: -357.570 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.335 local terms energy: -122.999264 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -601.753115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.431385 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.164 local terms energy: -162.103681 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.353 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -589.506124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.810956 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.000 local terms energy: -161.994772 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.305 (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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -584.057804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294005 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.413 local terms energy: -160.912099 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -588.695651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835313 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.002 local terms energy: -154.977475 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -580.670630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117665 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.042 local terms energy: -159.463152 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -555.508199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846237 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.109 local terms energy: -142.329280 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -553.073526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276997 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.010 local terms energy: -147.358979 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -47.920 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -510.387608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.387608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864800 (E_RNA) where: Base-Base interactions energy: -377.693 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.450 local terms energy: -132.721415 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -498.532925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.532925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.431077 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -134.803 Base-Backbone interact. energy: -0.593 local terms energy: -114.759413 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -477.268118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.268118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.321990 (E_RNA) where: Base-Base interactions energy: -362.497 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.328 local terms energy: -116.496856 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -597.760468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992000 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.001 local terms energy: -167.690478 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -593.479474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.479474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875701 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -165.574907 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -582.304967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.304967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.634413 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.000 local terms energy: -159.358017 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -48.401 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: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -584.512546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443414 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.019 local terms energy: -159.517631 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -577.071629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200297 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.386200 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.227 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -559.593569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723243 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.003 local terms energy: -145.920271 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -564.661398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956629 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.002 local terms energy: -149.335184 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.824 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -513.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.198222 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.734 local terms energy: -136.423106 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 2.576 (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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -488.242853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.242853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.441035 (E_RNA) where: Base-Base interactions energy: -365.081 where: short stacking energy: -132.792 Base-Backbone interact. energy: 1.361 local terms energy: -129.721303 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -475.829503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.829503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.939070 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.101 local terms energy: -121.176081 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -589.955924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269815 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.000 local terms energy: -168.371228 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -587.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256298 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.217 local terms energy: -161.977305 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.913 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -584.944330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060991 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.042 local terms energy: -155.448428 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.053850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309900 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.122 local terms energy: -155.211690 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -570.406310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580361 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.008 local terms energy: -159.813498 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -51.382 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -567.155429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666704 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -148.755211 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.234 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -549.629421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171876 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.011 local terms energy: -148.512168 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -45.024 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -495.315878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.315878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647893 (E_RNA) where: Base-Base interactions energy: -377.592 where: short stacking energy: -130.321 Base-Backbone interact. energy: 2.004 local terms energy: -120.059583 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -38.569 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: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -486.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711113 (E_RNA) where: Base-Base interactions energy: -355.864 where: short stacking energy: -131.076 Base-Backbone interact. energy: 3.160 local terms energy: -134.007705 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -36.967 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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -476.254618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.254618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062202 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -133.934 Base-Backbone interact. energy: -1.543 local terms energy: -118.382800 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -595.020317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198060 (E_RNA) where: Base-Base interactions energy: -436.631 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.001 local terms energy: -158.565967 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -596.014280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426176 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.001 local terms energy: -164.164989 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -48.858 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -586.558636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835961 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.001 local terms energy: -155.467726 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -577.260804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.324768 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.016 local terms energy: -155.614806 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.998 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -571.949075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348419 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.112143 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -559.087232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339524 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.239 local terms energy: -148.336867 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -549.754117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008833 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.008 local terms energy: -149.676828 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -494.942541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.942541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.181171 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.056 local terms energy: -138.665089 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -488.398228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731295 (E_RNA) where: Base-Base interactions energy: -366.751 where: short stacking energy: -146.203 Base-Backbone interact. energy: 1.791 local terms energy: -125.770397 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -484.122508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.122508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515324 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -137.687 Base-Backbone interact. energy: 0.331 local terms energy: -119.473807 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -599.880773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088092 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -170.102830 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -597.658805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770794 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.000 local terms energy: -166.015793 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -584.105791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836926 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.320 local terms energy: -160.640133 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.092 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -584.844480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074618 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.007 local terms energy: -157.910282 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -51.567 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -582.931707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133955 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.197 local terms energy: -158.823306 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -571.738186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035377 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.003 local terms energy: -143.919901 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.057 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -554.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796536 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.004 local terms energy: -145.380988 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.135 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -500.839171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.839171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290398 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -134.305 Base-Backbone interact. energy: 0.769 local terms energy: -129.751930 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -490.100342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.889177 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -135.301 Base-Backbone interact. energy: 0.139 local terms energy: -124.153578 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 1.789 (S_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: 215 Temperature: 1.350000 Total energy: -482.387187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.387187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.985855 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -134.214 Base-Backbone interact. energy: 1.451 local terms energy: -121.814745 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -38.839 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -598.223951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265381 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.001 local terms energy: -159.179815 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -591.426783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605481 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.683202 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.125 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -583.493631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888311 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -154.431178 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -579.935032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326145 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.005 local terms energy: -160.259419 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.194 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -574.360561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813605 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.576 local terms energy: -161.839710 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -46.754 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -564.442106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699941 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.004 local terms energy: -139.188973 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.799 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -545.092651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.092651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371298 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.006 local terms energy: -133.181344 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -492.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.771397 (E_RNA) where: Base-Base interactions energy: -354.106 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.163 local terms energy: -139.502350 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -489.596922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.596922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.501371 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.232 local terms energy: -125.289458 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -482.034808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.034808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.430795 (E_RNA) where: Base-Base interactions energy: -356.918 where: short stacking energy: -128.687 Base-Backbone interact. energy: 1.389 local terms energy: -127.902250 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -597.444502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865163 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.001 local terms energy: -160.001707 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -49.895 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -597.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985634 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.003 local terms energy: -164.949556 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -583.514319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.514319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814170 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.000 local terms energy: -150.383775 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.112 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: 217 Temperature: 1.050000 Total energy: -573.788008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261312 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.243 local terms energy: -161.680737 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -570.671297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.962745 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.001 local terms energy: -148.357243 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.560 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -562.610415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696116 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.003 local terms energy: -145.961616 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -568.251170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.251170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570666 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.127 local terms energy: -152.623668 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.987 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -495.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745259 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.354 local terms energy: -128.181116 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -34.214 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: 217 Temperature: 1.300000 Total energy: -505.179750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.179750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758669 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -138.418 Base-Backbone interact. energy: 0.639 local terms energy: -138.120115 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -465.643222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.643222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767723 (E_RNA) where: Base-Base interactions energy: -349.723 where: short stacking energy: -122.122 Base-Backbone interact. energy: 0.983 local terms energy: -119.027300 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -602.533540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852275 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.125 local terms energy: -165.060966 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.794 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -593.052242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427143 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.286 local terms energy: -159.569863 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -584.145754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420792 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.177 local terms energy: -154.854610 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -575.917284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083925 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.002 local terms energy: -149.983417 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -570.436119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882382 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.001 local terms energy: -152.264940 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -561.170903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980854 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.002 local terms energy: -147.296177 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -543.658709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.658709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283961 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.008 local terms energy: -123.713257 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -513.541334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.541334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744890 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -140.195 Base-Backbone interact. energy: -1.486 local terms energy: -139.564458 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -480.642307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.642307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.421939 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.321 local terms energy: -117.941199 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -37.923 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -494.864443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.864443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.843329 (E_RNA) where: Base-Base interactions energy: -369.258 where: short stacking energy: -139.387 Base-Backbone interact. energy: 0.703 local terms energy: -129.908215 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -608.061948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.061948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.248502 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.285 local terms energy: -169.304844 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -597.429165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739173 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.000 local terms energy: -163.133957 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.617352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899542 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.000 local terms energy: -159.932936 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.975 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -577.395722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543728 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.000 local terms energy: -156.098753 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -572.003450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310555 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.002 local terms energy: -153.586829 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -557.711425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.131813 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.090 local terms energy: -160.077338 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -549.106655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287353 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.001 local terms energy: -147.579527 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -521.038644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.038644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.878341 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -144.326 Base-Backbone interact. energy: 1.499 local terms energy: -138.881667 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -470.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.981900 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.197 local terms energy: -122.529592 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -487.011160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848221 (E_RNA) where: Base-Base interactions energy: -382.055 where: short stacking energy: -146.220 Base-Backbone interact. energy: 3.435 local terms energy: -109.227952 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -594.446516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635230 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -163.015199 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -596.279910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661565 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.001 local terms energy: -165.048906 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898052 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.001 local terms energy: -160.133511 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -48.420 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -587.420110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896242 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -158.075854 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -580.213393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.213393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699787 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.156 local terms energy: -156.424653 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -52.048 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -555.147772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392697 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.301 local terms energy: -142.841953 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.869 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -525.157059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.669679 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.746 local terms energy: -134.360252 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -554.309070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889648 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.000 local terms energy: -149.908277 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -47.051 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -481.852376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.820237 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -133.857 Base-Backbone interact. energy: 7.382 local terms energy: -136.018459 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -471.378634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.378634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.274192 (E_RNA) where: Base-Base interactions energy: -352.945 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.755 local terms energy: -120.574085 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.301470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001880 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.001 local terms energy: -170.120725 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -603.291634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477629 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.575 local terms energy: -159.596062 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -583.687484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.882020 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.043 local terms energy: -156.538934 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -572.704560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942157 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.004 local terms energy: -161.888795 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -569.006319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059308 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.001 local terms energy: -153.543921 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.523 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -525.740326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.042030 (E_RNA) where: Base-Base interactions energy: -391.249 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.280 local terms energy: -135.512892 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -546.864531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.590322 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -156.001 Base-Backbone interact. energy: 0.238 local terms energy: -141.276115 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.560 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: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -551.043962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.349264 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.002 local terms energy: -142.876072 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.215 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -467.491095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.491095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114105 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -125.000 Base-Backbone interact. energy: 0.350 local terms energy: -122.589540 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -471.097311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.794932 (E_RNA) where: Base-Base interactions energy: -355.906 where: short stacking energy: -139.230 Base-Backbone interact. energy: 0.378 local terms energy: -119.267331 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 3.698 (S_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: 222 Temperature: 0.900000 Total energy: -602.557787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237268 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.124 local terms energy: -165.854613 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -587.356742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609125 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.592 local terms energy: -156.724422 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -580.042811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491079 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.005 local terms energy: -155.050263 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -49.813 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -586.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378887 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.004 local terms energy: -167.668514 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.562 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: 222 Temperature: 1.100000 Total energy: -577.333817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.333817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172768 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.001 local terms energy: -158.071316 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -47.688 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -515.116522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.116522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.547932 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -140.867 Base-Backbone interact. energy: 1.133 local terms energy: -131.292712 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 2.431 (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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -559.161337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458574 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.002 local terms energy: -149.059332 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -526.430347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.430347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.836245 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.603 local terms energy: -133.230359 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -480.295126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.846575 (E_RNA) where: Base-Base interactions energy: -356.561 where: short stacking energy: -130.333 Base-Backbone interact. energy: 0.667 local terms energy: -125.183924 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -488.537257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.537257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.188944 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -130.217 Base-Backbone interact. energy: -0.125 local terms energy: -134.595293 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 3.652 (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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -595.104701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163439 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.003 local terms energy: -156.197993 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.968 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -594.568668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944617 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.002 local terms energy: -159.645324 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.523 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -581.869186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925563 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.414 local terms energy: -154.321165 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.770392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606614 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.002 local terms energy: -158.730089 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.706 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -567.363059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506876 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.129 local terms energy: -144.845025 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -587.282812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492856 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.000 local terms energy: -157.852965 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -512.181857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.181857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006213 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -139.136 Base-Backbone interact. energy: 1.988 local terms energy: -131.715638 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 1.824 (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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -538.376349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.213284 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.025 local terms energy: -137.631713 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -478.014922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.014922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.098356 (E_RNA) where: Base-Base interactions energy: -345.590 where: short stacking energy: -136.445 Base-Backbone interact. energy: -0.442 local terms energy: -136.163164 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -477.396941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.396941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961512 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -123.769 Base-Backbone interact. energy: 1.021 local terms energy: -122.906240 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.668979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930257 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.001 local terms energy: -160.906819 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.295 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: 224 Temperature: 0.950000 Total energy: -599.212448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.584931 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.001 local terms energy: -172.446409 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -576.326112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673786 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.043 local terms energy: -154.089363 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -583.976027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331891 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.001 local terms energy: -163.957670 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -566.890562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310577 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.001 local terms energy: -157.138378 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.798 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -576.106054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321968 (E_RNA) where: Base-Base interactions energy: -425.782 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.122 local terms energy: -150.417194 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -45.750 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -548.836628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107533 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.016 local terms energy: -141.793169 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.150 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -513.000836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.000836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.737043 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -136.047 Base-Backbone interact. energy: 0.585 local terms energy: -139.294386 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -479.525021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.525021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.173334 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -137.527 Base-Backbone interact. energy: 2.444 local terms energy: -118.777261 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 2.648 (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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -469.467345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.467345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.428930 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -141.766 Base-Backbone interact. energy: 4.251 local terms energy: -118.736474 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 3.962 (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: 225 Temperature: 0.900000 Total energy: -599.765927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.765927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153183 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.003 local terms energy: -164.745926 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.708347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933426 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.000 local terms energy: -162.334228 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -581.138550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.283805 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.001 local terms energy: -154.749131 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -582.327410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042963 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -166.194186 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.814923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060495 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.002 local terms energy: -163.693050 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.925 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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -561.381239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.381239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956667 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.001 local terms energy: -156.652052 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -542.325401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.719611 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.016 local terms energy: -141.461629 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -495.573449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698222 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -131.412 Base-Backbone interact. energy: 5.437 local terms energy: -128.507928 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 3.125 (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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -482.386507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.386507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223049 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -121.329 Base-Backbone interact. energy: 1.662 local terms energy: -133.928939 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 2.837 (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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -475.734036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.734036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878533 (E_RNA) where: Base-Base interactions energy: -346.770 where: short stacking energy: -131.727 Base-Backbone interact. energy: 2.231 local terms energy: -133.813594 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -600.356450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365287 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.122 local terms energy: -163.910906 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -592.771762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006809 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.417523 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -587.413862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866257 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.003 local terms energy: -168.923042 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -572.627470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.115090 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.001 local terms energy: -159.546238 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -570.624343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944812 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.122 local terms energy: -160.011804 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.790 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -571.461105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.686159 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.000 local terms energy: -160.516295 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -48.152 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -556.149789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.878673 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.004 local terms energy: -152.271348 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -497.800659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.822846 (E_RNA) where: Base-Base interactions energy: -370.499 where: short stacking energy: -134.575 Base-Backbone interact. energy: 3.765 local terms energy: -132.089489 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -36.549 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -513.416106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.416106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061034 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.113 local terms energy: -143.666437 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -475.525954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.525954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.312244 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.932 local terms energy: -118.526087 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.596721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.596721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750718 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.001 local terms energy: -167.483281 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -49.488 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: 227 Temperature: 0.950000 Total energy: -595.451242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630405 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.239 local terms energy: -166.848401 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.502 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -582.448742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754159 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.172 local terms energy: -160.168678 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -572.758087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895452 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.011 local terms energy: -148.484160 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -573.922552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.431520 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.001 local terms energy: -150.445374 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -559.769562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088946 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.060 local terms energy: -146.050957 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -560.721149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013463 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.291 local terms energy: -145.581861 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -45.649 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -514.815545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.638338 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.408 local terms energy: -136.274562 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -510.746137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.746137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.410223 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -143.714 Base-Backbone interact. energy: 5.615 local terms energy: -130.571551 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -480.841140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.841140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.897389 (E_RNA) where: Base-Base interactions energy: -352.704 where: short stacking energy: -128.059 Base-Backbone interact. energy: 3.844 local terms energy: -135.037327 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 3.056 (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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -598.311467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571455 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.006 local terms energy: -175.362015 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -52.171 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -594.028980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.212176 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.001 local terms energy: -166.877731 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -579.618160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.102390 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.004 local terms energy: -153.156831 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -572.851552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.851552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267025 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.003 local terms energy: -157.371406 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.245304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453928 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.010 local terms energy: -157.374303 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.696 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -562.198284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615239 (E_RNA) where: Base-Base interactions energy: -404.640 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.016 local terms energy: -157.959982 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -556.489662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.489662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665197 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.041 local terms energy: -141.200872 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -496.623373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835631 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -141.203 Base-Backbone interact. energy: 0.876 local terms energy: -125.971394 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -37.058 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: 228 Temperature: 1.300000 Total energy: -511.218391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.218391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.753219 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.549 local terms energy: -125.265813 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -40.145 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -472.965290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.965290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277371 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -123.713 Base-Backbone interact. energy: 0.449 local terms energy: -112.665087 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -599.548164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.548164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660825 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.001 local terms energy: -161.526400 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -52.694 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -589.713490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.713490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879152 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.001 local terms energy: -160.866389 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.287 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -588.169180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496226 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.122 local terms energy: -159.851699 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -571.612828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.612828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073233 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.003 local terms energy: -146.844046 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -571.062138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.062138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480985 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.003 local terms energy: -151.839823 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -562.147877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.147877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621776 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.004 local terms energy: -148.902288 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.174 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -551.308905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.308905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950812 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.002 local terms energy: -145.028549 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -50.645 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -520.478868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.117451 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.072 local terms energy: -130.735593 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -485.771756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.771756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.277453 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.483 local terms energy: -120.383064 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -475.700880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.296787 (E_RNA) where: Base-Base interactions energy: -354.924 where: short stacking energy: -134.492 Base-Backbone interact. energy: 0.789 local terms energy: -125.161492 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -602.618414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885574 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.033267 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.465 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -587.148484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242556 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.042 local terms energy: -165.728733 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -588.407175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.498496 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.026278 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -580.399898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770673 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.239 local terms energy: -155.406623 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -572.165332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258751 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.002 local terms energy: -147.353551 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.532 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -567.981594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271648 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.046 local terms energy: -142.890074 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -519.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736076 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -148.856 Base-Backbone interact. energy: 3.001 local terms energy: -120.446683 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -563.370487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.370487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732105 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.001 local terms energy: -149.879058 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.480 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -500.312194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.312194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.452780 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.421 local terms energy: -134.003373 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -476.165242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.165242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.237410 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -129.595 Base-Backbone interact. energy: -0.413 local terms energy: -116.330441 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 2.072 (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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.975775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131710 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.001 local terms energy: -165.693551 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -591.780840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348888 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.001 local terms energy: -161.074352 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -575.940226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.940226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402566 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -151.631318 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -577.444832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777560 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.102 local terms energy: -153.242511 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -571.127153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.127153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470398 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.000 local terms energy: -156.652392 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -563.643681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742088 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -152.330 Base-Backbone interact. energy: -0.011 local terms energy: -151.522250 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -530.587760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.587760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103903 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.037 local terms energy: -145.582713 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -41.903 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -496.148066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.148066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.742333 (E_RNA) where: Base-Base interactions energy: -365.741 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.437 local terms energy: -131.897548 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -549.140101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.140101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685599 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.241 local terms energy: -135.968019 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.954 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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -461.005996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.005996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154766 (E_RNA) where: Base-Base interactions energy: -341.134 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.701 local terms energy: -123.319717 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -37.792 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.102037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.189213 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.006 local terms energy: -163.651610 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.951 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -592.087769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.087769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314990 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.004 local terms energy: -164.186635 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -585.359146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777614 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.001 local terms energy: -154.457060 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -574.474311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830970 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.778238 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -568.956969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088042 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.157 local terms energy: -151.454238 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -566.947862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062324 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.012 local terms energy: -155.703899 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -520.167083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.167083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503177 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -146.752 Base-Backbone interact. energy: 2.466 local terms energy: -134.770612 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -498.551310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.113895 (E_RNA) where: Base-Base interactions energy: -366.390 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.641 local terms energy: -134.083031 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -539.039668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.039668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936037 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.006 local terms energy: -130.220953 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -466.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.872599 (E_RNA) where: Base-Base interactions energy: -338.948 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.078 local terms energy: -133.846694 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -589.587786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826283 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.002 local terms energy: -159.662467 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.079 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -595.182610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.971275 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -166.518 Base-Backbone interact. energy: 0.076 local terms energy: -157.840840 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -578.166168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.402611 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.002 local terms energy: -150.758940 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.542 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -575.913904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236027 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.519 local terms energy: -161.406957 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.277178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604749 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -150.224462 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -563.446331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867781 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -160.992 Base-Backbone interact. energy: 0.110 local terms energy: -147.592673 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -524.708925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.161500 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -146.717 Base-Backbone interact. energy: 3.984 local terms energy: -134.432681 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -544.620534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.939091 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.005 local terms energy: -138.797542 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -47.712 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -487.867729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.867729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966606 (E_RNA) where: Base-Base interactions energy: -365.387 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.616 local terms energy: -123.963704 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -460.398755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.398755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.524451 (E_RNA) where: Base-Base interactions energy: -344.290 where: short stacking energy: -127.844 Base-Backbone interact. energy: -1.146 local terms energy: -118.088368 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -593.382827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534574 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -165.087686 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -596.187216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297744 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.000 local terms energy: -161.304588 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.612690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747479 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.001 local terms energy: -156.018181 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.191 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -583.190755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508541 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.006 local terms energy: -161.124874 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.585 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: 234 Temperature: 1.100000 Total energy: -564.690130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.814518 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.003 local terms energy: -152.962011 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -559.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568946 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.001 local terms energy: -145.645372 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -553.980702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555774 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.005 local terms energy: -154.547219 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.506 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -533.061924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.327019 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.331 local terms energy: -137.563616 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -40.998 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -494.151991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.741940 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.312 local terms energy: -126.333860 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -457.000166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.000166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.205453 (E_RNA) where: Base-Base interactions energy: -348.426 where: short stacking energy: -123.356 Base-Backbone interact. energy: -1.103 local terms energy: -113.676109 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -605.414757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542159 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.006 local terms energy: -169.923637 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -596.315156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376100 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.001 local terms energy: -164.982979 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.782 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -585.927118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128318 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.855504 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.871 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -595.677901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762426 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.002 local terms energy: -161.449873 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -585.577875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930065 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.238 local terms energy: -151.696379 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -569.413245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951483 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -153.482360 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -551.079671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170978 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.002 local terms energy: -132.444350 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.813 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -495.772694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196422 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.634 local terms energy: -127.273439 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -37.838 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -509.393516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.393516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.767625 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -138.632 Base-Backbone interact. energy: 0.038 local terms energy: -131.368811 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -38.657 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: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -432.649476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.649476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.404422 (E_RNA) where: Base-Base interactions energy: -313.612 where: short stacking energy: -117.475 Base-Backbone interact. energy: 0.468 local terms energy: -124.260124 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 4.755 (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: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -592.787934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.787934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895498 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.003 local terms energy: -162.050946 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -594.980917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.980917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766054 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -165.634046 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -589.835040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302280 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.589 local terms energy: -161.355877 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -580.072433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167038 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.045 local terms energy: -161.127038 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.568304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949488 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -155.846972 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.736 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -556.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833412 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.000 local terms energy: -146.743100 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -48.798 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: 236 Temperature: 1.200000 Total energy: -562.236056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662585 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.016 local terms energy: -143.559771 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -47.012 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -491.482615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.482615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.607297 (E_RNA) where: Base-Base interactions energy: -356.894 where: short stacking energy: -132.956 Base-Backbone interact. energy: -1.825 local terms energy: -133.948164 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -512.102515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787281 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -136.977 Base-Backbone interact. energy: 0.994 local terms energy: -136.798460 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -442.053647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.053647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588982 (E_RNA) where: Base-Base interactions energy: -335.301 where: short stacking energy: -123.313 Base-Backbone interact. energy: 1.730 local terms energy: -116.018667 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -593.265183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292248 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.288 local terms energy: -161.283419 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -596.879845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033382 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.001 local terms energy: -161.290587 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -587.751591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896069 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.002 local terms energy: -155.274128 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.629 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -575.434315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646247 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.001 local terms energy: -156.173489 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.485 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.753010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128535 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.240 local terms energy: -153.267161 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -562.704954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.357287 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.140 local terms energy: -154.182716 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -555.307596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468664 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.004 local terms energy: -142.153449 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.438 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -521.248425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.248425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.438754 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -142.158 Base-Backbone interact. energy: 1.147 local terms energy: -139.687209 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -495.144106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.144106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.668186 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -132.961 Base-Backbone interact. energy: 5.460 local terms energy: -119.895146 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -451.018631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.364121 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -117.404 Base-Backbone interact. energy: 1.377 local terms energy: -123.851572 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -588.002145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149882 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.017 local terms energy: -156.782403 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.055 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -592.403501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548839 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.000 local terms energy: -152.948954 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -583.944920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.944920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194791 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.105329 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -574.791244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.091328 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.047 local terms energy: -146.860815 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -571.727717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228424 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.003 local terms energy: -156.803574 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -47.087 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -574.168118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.168118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.390136 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.002 local terms energy: -161.767353 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -552.162933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.162933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.528168 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.003 local terms energy: -150.495920 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.497 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -520.816416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167413 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.054 local terms energy: -125.352986 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -491.865057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.865057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.140851 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -138.900 Base-Backbone interact. energy: -1.292 local terms energy: -126.619437 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 5.276 (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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -467.533363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.533363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.432576 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -128.533 Base-Backbone interact. energy: 2.708 local terms energy: -123.878297 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -593.469334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719760 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.004 local terms energy: -155.265003 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -48.076 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -598.952573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.240019 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.212 local terms energy: -165.781122 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.376 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -585.408845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.688971 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.045 local terms energy: -160.458390 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -572.095636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.320210 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.066 local terms energy: -154.910462 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -566.714531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.714531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268657 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.000 local terms energy: -151.366882 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -565.250866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439720 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.002 local terms energy: -140.905077 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -559.631523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.297173 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.010 local terms energy: -147.111564 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -50.553 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -520.522119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.522119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.717384 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -147.880 Base-Backbone interact. energy: 1.875 local terms energy: -127.203235 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -489.741576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.741576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534654 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.431 local terms energy: -131.805270 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -470.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643865 (E_RNA) where: Base-Base interactions energy: -349.947 where: short stacking energy: -131.766 Base-Backbone interact. energy: -2.029 local terms energy: -122.667909 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 4.118 (S_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: -593.238617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694823 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.003 local terms energy: -161.978401 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -593.945208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183058 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.215 local terms energy: -160.666786 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.831 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -580.581694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913670 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.027 local terms energy: -152.176067 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -583.218140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511030 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.213 local terms energy: -152.827498 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -569.121853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.121853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668144 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.206 local terms energy: -159.728628 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -564.462577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797871 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.714132 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.784 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -562.690149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904324 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.000 local terms energy: -138.495781 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -518.026268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475508 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -139.929 Base-Backbone interact. energy: 0.925 local terms energy: -133.170164 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.175 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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -477.027199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.027199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.725831 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -123.669 Base-Backbone interact. energy: 0.846 local terms energy: -119.436571 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -473.750990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.750990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.750417 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -133.736 Base-Backbone interact. energy: -1.271 local terms energy: -126.809194 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -595.867358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996515 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.011 local terms energy: -166.659708 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.769 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: 241 Temperature: 0.950000 Total energy: -583.756415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.756415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867263 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.080 local terms energy: -158.810797 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -592.221868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815848 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.162 local terms energy: -161.511642 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -573.712542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.258406 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.649 local terms energy: -154.109602 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -579.182851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616098 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -150.602201 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -47.836 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -564.347254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641598 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.011 local terms energy: -151.178777 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -552.709191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.709191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291738 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.014 local terms energy: -138.471902 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.633 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -491.241863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.241863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728249 (E_RNA) where: Base-Base interactions energy: -362.538 where: short stacking energy: -127.591 Base-Backbone interact. energy: -1.133 local terms energy: -129.225732 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -532.616180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.238840 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -149.820 Base-Backbone interact. energy: 0.826 local terms energy: -132.397587 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -459.828821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.024571 (E_RNA) where: Base-Base interactions energy: -348.046 where: short stacking energy: -131.689 Base-Backbone interact. energy: -1.024 local terms energy: -115.954968 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -10.257 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -592.558616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.631059 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.015 local terms energy: -155.938025 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -579.318041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.896899 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.006 local terms energy: -161.655495 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -579.200360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741923 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.002 local terms energy: -150.372085 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -579.919969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078764 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.012 local terms energy: -155.560905 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -573.940336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.294413 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.001 local terms energy: -148.535486 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.468 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: 242 Temperature: 1.150000 Total energy: -571.465150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567341 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.487 local terms energy: -148.294684 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -561.468822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689311 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.174 local terms energy: -136.251661 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -484.230145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.230145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099586 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -124.693 Base-Backbone interact. energy: 3.823 local terms energy: -123.144965 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -505.266087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874172 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -139.813 Base-Backbone interact. energy: 1.715 local terms energy: -140.966554 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -40.826 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -507.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.422401 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -140.057 Base-Backbone interact. energy: 3.385 local terms energy: -125.938562 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -38.527 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -589.148942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420914 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.003 local terms energy: -153.370422 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -50.193 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: 243 Temperature: 0.950000 Total energy: -588.632666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982289 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -159.026229 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.950 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: 243 Temperature: 1.000000 Total energy: -586.053191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616185 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.011 local terms energy: -159.759906 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.061 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.622106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847847 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -158.123155 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -570.984074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042773 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.000 local terms energy: -144.426083 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -51.504 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -559.981836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244564 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.861644 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.599 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -559.425059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.425059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807246 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.048 local terms energy: -151.929273 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -504.627553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.033945 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.927 local terms energy: -120.845632 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -484.332058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060859 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.771 local terms energy: -118.598155 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -498.490176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745558 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -140.532 Base-Backbone interact. energy: 1.355 local terms energy: -119.730555 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -585.964866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.964866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.313380 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.007 local terms energy: -155.671070 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -588.375719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517792 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -164.674794 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.066 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -584.395366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596957 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.002 local terms energy: -156.404836 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -575.392539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472145 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.002 local terms energy: -155.205819 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.158 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: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -571.757450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973776 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.212 local terms energy: -151.706444 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -51.348 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -554.390810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218045 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.769 local terms energy: -149.557072 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -558.069744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203427 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.163 local terms energy: -151.992584 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -532.391796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897894 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.035 local terms energy: -134.781170 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -494.275968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609035 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -149.259 Base-Backbone interact. energy: 7.137 local terms energy: -117.814521 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 1.333 (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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -473.851465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.851465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.820357 (E_RNA) where: Base-Base interactions energy: -348.587 where: short stacking energy: -125.257 Base-Backbone interact. energy: 0.939 local terms energy: -127.172150 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.516191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.516191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951440 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.001 local terms energy: -167.047325 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.842 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -599.408494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472062 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.578 local terms energy: -166.034592 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -573.332508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755067 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.003 local terms energy: -156.226519 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.021 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -586.015014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108961 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.003 local terms energy: -156.296497 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -573.664896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452418 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.003 local terms energy: -154.975878 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -567.093811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328284 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -163.324 Base-Backbone interact. energy: 0.280 local terms energy: -149.172991 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -567.182738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944090 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -160.554 Base-Backbone interact. energy: 0.090 local terms energy: -161.623583 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.094 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -494.953663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.953663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506402 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -137.193 Base-Backbone interact. energy: -1.019 local terms energy: -127.022041 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -522.900033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027366 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.551 local terms energy: -131.142344 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -39.696 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -471.460425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.460425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.195164 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -128.059 Base-Backbone interact. energy: 0.056 local terms energy: -115.557924 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -607.832243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.832243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147867 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.123 local terms energy: -168.793339 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.279 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.936572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214364 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.007 local terms energy: -164.864189 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -583.002128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.002128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329961 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.007 local terms energy: -160.271662 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.227 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -577.059565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319347 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.371674 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -51.196 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -567.617976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894104 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.010 local terms energy: -152.719922 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -563.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245308 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.055 local terms energy: -146.164545 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -564.741628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.741628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336891 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.002 local terms energy: -147.647817 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -51.889 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -494.278775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.278775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.225240 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.920 local terms energy: -107.223433 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -523.035373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.035373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.350841 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.044 local terms energy: -124.707293 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -453.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.174296 (E_RNA) where: Base-Base interactions energy: -336.316 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.336 local terms energy: -119.563086 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -593.763804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.763804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.350564 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.007 local terms energy: -162.900707 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.883 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -596.239384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734051 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.001 local terms energy: -162.466386 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -588.852365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089796 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.001 local terms energy: -156.741446 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -576.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548459 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.463747 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.045 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: 247 Temperature: 1.100000 Total energy: -571.368063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828117 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.220 local terms energy: -154.985867 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.063 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: 247 Temperature: 1.150000 Total energy: -578.403413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602658 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.157 local terms energy: -152.332597 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -557.894120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.542708 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.040 local terms energy: -146.106485 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.871 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -520.373949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.373949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149249 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.115 local terms energy: -131.738262 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -496.380712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.380712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743270 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -130.391 Base-Backbone interact. energy: 1.226 local terms energy: -133.340175 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.736 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -472.788174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.788174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.143134 (E_RNA) where: Base-Base interactions energy: -360.692 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.913 local terms energy: -113.538893 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -603.965713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161662 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.003 local terms energy: -162.367999 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -597.914331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274765 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.004 local terms energy: -169.882149 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -582.830088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.830088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291912 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.000 local terms energy: -154.490975 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -584.052815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300902 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.003 local terms energy: -159.025223 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -573.376774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693156 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.002 local terms energy: -164.924632 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.666 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -568.424244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.424244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698537 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -148.001960 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.830 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -543.255022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.442177 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.101 local terms energy: -135.698583 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -549.710276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.246388 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.238 local terms energy: -151.631777 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -482.685608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.286232 (E_RNA) where: Base-Base interactions energy: -360.835 where: short stacking energy: -133.968 Base-Backbone interact. energy: 1.732 local terms energy: -127.183594 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -492.191865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.953818 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -140.654 Base-Backbone interact. energy: 0.777 local terms energy: -130.975184 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -40.778 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: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.931322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192863 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.156 local terms energy: -171.289171 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -591.828428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882900 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.002 local terms energy: -161.569737 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -591.831256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.097565 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.246545 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.406861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648140 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.285 local terms energy: -154.093348 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.139 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: 249 Temperature: 1.100000 Total energy: -578.934426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081938 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.001 local terms energy: -158.694256 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -579.003619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239254 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.001 local terms energy: -158.343313 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -51.252 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -527.863050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.417086 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -150.254 Base-Backbone interact. energy: 0.978 local terms energy: -136.707392 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -43.443 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -546.495780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307407 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.027 local terms energy: -152.161896 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -51.581 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -480.050379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.050379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.306290 (E_RNA) where: Base-Base interactions energy: -364.106 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.330 local terms energy: -121.870400 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -478.235781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.235781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.027636 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -128.419 Base-Backbone interact. energy: 0.423 local terms energy: -123.458298 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.786527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.786527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895217 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.000 local terms energy: -162.813635 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.161313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325235 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.600842 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.512 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -578.772059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038508 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.043 local terms energy: -155.611604 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -581.002930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292800 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.002 local terms energy: -163.328155 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -577.334739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379324 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.013 local terms energy: -152.679958 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.068 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -561.035206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567086 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.002 local terms energy: -150.400340 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -564.448638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.448638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674645 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -166.314 Base-Backbone interact. energy: 0.950 local terms energy: -148.981543 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -521.300835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.300835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469066 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -145.813 Base-Backbone interact. energy: 0.623 local terms energy: -131.714074 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -42.288 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -481.810659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940045 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -137.307 Base-Backbone interact. energy: 1.176 local terms energy: -126.787894 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -472.491539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.491539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.007406 (E_RNA) where: Base-Base interactions energy: -361.046 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.596 local terms energy: -115.671050 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -597.352399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712876 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.000 local terms energy: -164.256918 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.378 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -586.191867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501295 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.291 local terms energy: -158.960326 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -581.623339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.926696 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.042 local terms energy: -157.769322 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -583.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382254 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.004 local terms energy: -157.308697 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -579.952808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327462 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.211 local terms energy: -155.926505 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -579.670090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920546 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.291 local terms energy: -159.435470 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.947 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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -567.486369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758350 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.008 local terms energy: -156.537660 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -488.187448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.187448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.944520 (E_RNA) where: Base-Base interactions energy: -368.340 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.084 local terms energy: -124.520332 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -510.120270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678254 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -138.446 Base-Backbone interact. energy: 0.790 local terms energy: -141.167223 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -42.370 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: 251 Temperature: 1.350000 Total energy: -478.804389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.804389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.163606 (E_RNA) where: Base-Base interactions energy: -367.317 where: short stacking energy: -142.252 Base-Backbone interact. energy: 1.261 local terms energy: -114.412448 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -596.470743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618314 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.001 local terms energy: -157.892109 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.156535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516894 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.002 local terms energy: -170.067371 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.158 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -589.643819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865426 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.004 local terms energy: -160.969340 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -573.798380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.484937 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.001 local terms energy: -162.194572 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -571.757005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927512 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.009 local terms energy: -166.544096 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.979 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -569.353624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535644 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.283 local terms energy: -151.007301 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -560.457845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771637 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -158.844 Base-Backbone interact. energy: 0.109 local terms energy: -149.881591 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -485.846678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.846678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517609 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.361 local terms energy: -126.731175 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -520.153132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.153132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.558636 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -138.143 Base-Backbone interact. energy: -1.104 local terms energy: -142.075554 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -40.289 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -473.582432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.582432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383021 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -124.742 Base-Backbone interact. energy: 1.340 local terms energy: -126.532345 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -594.759465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961887 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.003 local terms energy: -162.542168 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -591.688467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957379 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.000 local terms energy: -161.429058 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -586.463323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544890 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.000 local terms energy: -156.417190 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.976 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: 253 Temperature: 1.050000 Total energy: -582.141985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.264137 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.007 local terms energy: -152.868800 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.658 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -573.436182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623199 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.122 local terms energy: -154.841800 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.602 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -564.252161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437457 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.006 local terms energy: -143.157118 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -50.430 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -554.031005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.031005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277503 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.510 local terms energy: -145.987366 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -509.048686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.048686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.818512 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.485 local terms energy: -134.727568 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -474.115506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.115506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.057385 (E_RNA) where: Base-Base interactions energy: -354.899 where: short stacking energy: -130.776 Base-Backbone interact. energy: 1.631 local terms energy: -123.789944 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -480.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.843552 (E_RNA) where: Base-Base interactions energy: -356.278 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.352 local terms energy: -126.213452 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 2.456 (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: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -593.071568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135151 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.002 local terms energy: -164.548429 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -592.561386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970773 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.122 local terms energy: -167.335481 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.216 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -585.665139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117840 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.001 local terms energy: -155.759481 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.794 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696035 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.002 local terms energy: -158.443304 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.912 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -574.338751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717541 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.044 local terms energy: -148.834431 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -562.524668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983617 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.023 local terms energy: -152.675956 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -560.507218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105131 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.008 local terms energy: -148.111112 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -502.749436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.256280 (E_RNA) where: Base-Base interactions energy: -371.942 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.114 local terms energy: -132.498045 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -490.820540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.820540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634780 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.708 local terms energy: -118.205529 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -480.829027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.829027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369738 (E_RNA) where: Base-Base interactions energy: -352.136 where: short stacking energy: -123.273 Base-Backbone interact. energy: 0.828 local terms energy: -130.062331 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -33.965 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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -592.492566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.492566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.800450 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.147 local terms energy: -163.683352 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -579.742259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355992 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.025 local terms energy: -161.137643 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -588.166083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233537 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.124 local terms energy: -159.246992 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.382 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -575.005203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372670 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -157.106592 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -563.317045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791457 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.004 local terms energy: -155.741561 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -567.671873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.671873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957694 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.003 local terms energy: -148.733894 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -558.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.173952 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.011 local terms energy: -154.503008 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -517.464946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.464946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.158768 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.624 local terms energy: -139.706693 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -42.232 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -488.391616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.391616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393189 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -135.278 Base-Backbone interact. energy: 0.309 local terms energy: -135.024834 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -493.056940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.011781 (E_RNA) where: Base-Base interactions energy: -356.101 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.822 local terms energy: -137.088036 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -35.536 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -601.331782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482761 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.004 local terms energy: -170.316369 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.701 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -584.074716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532892 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.022 local terms energy: -150.293034 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -580.436863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777322 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.002 local terms energy: -155.884761 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -47.362 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: 256 Temperature: 1.050000 Total energy: -581.572505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761080 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.002 local terms energy: -150.693187 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -574.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.012366 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.002 local terms energy: -149.594781 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.886 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: 256 Temperature: 1.150000 Total energy: -562.225845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.435624 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.014 local terms energy: -150.731946 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -560.877719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.877719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922790 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.004 local terms energy: -135.472946 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.045 (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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -512.074752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.510846 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -145.164 Base-Backbone interact. energy: 0.098 local terms energy: -141.450207 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 2.436 (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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -489.476861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.518699 (E_RNA) where: Base-Base interactions energy: -359.538 where: short stacking energy: -132.284 Base-Backbone interact. energy: -1.804 local terms energy: -133.176595 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -447.617327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.353062 (E_RNA) where: Base-Base interactions energy: -332.887 where: short stacking energy: -121.928 Base-Backbone interact. energy: 3.597 local terms energy: -125.161451 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -600.225932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251781 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.001 local terms energy: -161.494866 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -583.958341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485116 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.012 local terms energy: -147.632294 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -574.404688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.404688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.509845 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.009 local terms energy: -155.295653 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.749 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -581.647378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894198 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.395 local terms energy: -166.194256 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.091 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -557.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848744 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.008 local terms energy: -156.934165 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -563.254388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.513781 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.015 local terms energy: -158.648744 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -566.407617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662714 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.001 local terms energy: -156.803880 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.693 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: 257 Temperature: 1.250000 Total energy: -506.614180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.614180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.922141 (E_RNA) where: Base-Base interactions energy: -375.419 where: short stacking energy: -136.351 Base-Backbone interact. energy: 0.758 local terms energy: -132.260569 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -39.148 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -495.683330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.683330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.377591 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.022 local terms energy: -129.400429 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 1.694 (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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -469.582406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907341 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -129.754 Base-Backbone interact. energy: -1.137 local terms energy: -127.207727 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -596.717552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877363 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.085 local terms energy: -163.810138 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.356 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: 258 Temperature: 0.950000 Total energy: -590.859044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.859044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901922 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.004 local terms energy: -166.163338 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -583.320925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496312 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.095 local terms energy: -156.675659 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -584.450628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609122 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.000 local terms energy: -162.641194 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -561.396184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097051 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.018 local terms energy: -145.302121 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.002 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -563.138106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680768 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.213 local terms energy: -149.048267 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -562.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382177 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.009 local terms energy: -147.266041 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.544 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -503.899282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.899282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.899095 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -140.212 Base-Backbone interact. energy: 7.199 local terms energy: -124.875273 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -495.413868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.413868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.999529 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -131.560 Base-Backbone interact. energy: -1.111 local terms energy: -131.173806 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -498.513734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.513734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016024 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -135.920 Base-Backbone interact. energy: 0.625 local terms energy: -143.220347 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.672194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857167 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.003 local terms energy: -166.844195 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -52.279 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: 259 Temperature: 0.950000 Total energy: -601.604856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.604856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656390 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.002 local terms energy: -170.784284 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -576.601191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722431 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.016 local terms energy: -163.685523 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -51.076 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -579.244147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540183 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.002 local terms energy: -156.015984 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.135 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -578.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774125 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.001 local terms energy: -155.184437 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -563.069518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205501 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.000 local terms energy: -153.595550 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -555.928747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229284 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.001 local terms energy: -153.451355 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -511.392511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.392511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.213396 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -152.059 Base-Backbone interact. energy: 0.307 local terms energy: -119.291337 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -497.723653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.723653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.316577 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.430 local terms energy: -131.424625 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -488.529133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.529133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.193242 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -133.494 Base-Backbone interact. energy: 0.372 local terms energy: -112.422461 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.015 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -590.682934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810975 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.159 local terms energy: -164.631007 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.813 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -589.213031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355494 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.000 local terms energy: -164.940757 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.160 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: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -582.237792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697480 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.243 local terms energy: -157.209055 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -580.659440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007383 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.001 local terms energy: -165.087783 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -566.065870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517323 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.002 local terms energy: -147.250045 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -567.563082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090614 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.063 local terms energy: -148.302214 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -558.202288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.202288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958971 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.334 local terms energy: -146.104811 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -504.527880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.527880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162601 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -140.053 Base-Backbone interact. energy: 1.869 local terms energy: -127.735745 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -503.337230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.337230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540613 (E_RNA) where: Base-Base interactions energy: -368.815 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.066 local terms energy: -135.659666 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -479.431934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.531216 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -129.782 Base-Backbone interact. energy: -1.103 local terms energy: -128.624443 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -593.101903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591632 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.000 local terms energy: -164.655492 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.111297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650440 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.041 local terms energy: -164.551269 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.719467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997950 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.001 local terms energy: -164.453717 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.958 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: 261 Temperature: 1.050000 Total energy: -580.449842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966742 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.108 local terms energy: -152.431529 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -50.940 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -573.009493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194298 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.001 local terms energy: -167.028687 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.463 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: 261 Temperature: 1.150000 Total energy: -561.003754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300802 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -149.688643 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -568.014019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.014019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622193 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.004 local terms energy: -150.287081 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.470 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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -519.366357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.366357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.837230 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -148.578 Base-Backbone interact. energy: 0.507 local terms energy: -134.600856 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -38.043 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -496.062431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546326 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -136.638 Base-Backbone interact. energy: 1.856 local terms energy: -130.743015 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -37.497 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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -473.982403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.982403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605861 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -123.383 Base-Backbone interact. energy: 3.125 local terms energy: -119.432828 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -603.955393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.955393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.250336 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.002 local terms energy: -164.490224 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -595.626317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.817400 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.280 local terms energy: -163.374265 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -586.038946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.038946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255367 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.172 local terms energy: -151.863707 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -579.644468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.120769 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -160.231200 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -573.189644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.189644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554719 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -152.787065 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -582.948907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138579 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.002 local terms energy: -163.860610 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.452 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: 262 Temperature: 1.200000 Total energy: -573.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029398 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.222 local terms energy: -145.216652 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.422 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -506.727520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.863617 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.817 local terms energy: -142.147135 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -511.508223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.508223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.844516 (E_RNA) where: Base-Base interactions energy: -373.497 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.059 local terms energy: -138.288249 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -40.718 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -455.894923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.894923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.335032 (E_RNA) where: Base-Base interactions energy: -341.425 where: short stacking energy: -122.372 Base-Backbone interact. energy: 0.177 local terms energy: -118.086817 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.273702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487082 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.000 local terms energy: -168.837829 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -591.022713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536368 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.001 local terms energy: -157.861953 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -577.356122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604124 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.155 local terms energy: -155.561383 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.495 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.467528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.467528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961275 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.009 local terms energy: -162.608376 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -577.107430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.107430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418618 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.241 local terms energy: -153.258825 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.459564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559275 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.002 local terms energy: -155.016917 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.888 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: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -564.246119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079227 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.041 local terms energy: -152.342157 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -505.004499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.004499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942904 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -145.517 Base-Backbone interact. energy: 0.851 local terms energy: -126.628830 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -38.703 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -501.900104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.900104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.468049 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.011 local terms energy: -134.849842 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -472.951069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.951069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.129081 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -135.267 Base-Backbone interact. energy: 1.216 local terms energy: -120.945673 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -37.829 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -604.158080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271548 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.240 local terms energy: -162.618258 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -587.458090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959892 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.000 local terms energy: -160.511666 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -591.707742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.023623 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.041 local terms energy: -160.184026 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -573.339232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702907 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.079 local terms energy: -153.133885 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -570.808860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092091 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -158.457806 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.851 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.303389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.303389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631581 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.241 local terms energy: -165.725883 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -568.500988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815666 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.001 local terms energy: -156.520210 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -509.781217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.781217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.617277 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -144.873 Base-Backbone interact. energy: 1.373 local terms energy: -130.845659 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -38.617 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: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -502.973299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.894267 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.018 local terms energy: -131.424411 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -469.203767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.549202 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.813 local terms energy: -119.825097 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -597.317441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500124 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.002 local terms energy: -162.554793 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.582 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -595.464130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710244 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.165 local terms energy: -163.809387 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.630 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.623174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286561 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.043 local terms energy: -158.038338 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -52.099 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: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -580.155326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300091 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.433190 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -579.468666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609716 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.283 local terms energy: -154.459609 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.658 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -564.638597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050671 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.123 local terms energy: -139.225665 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -566.851936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065763 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.635 local terms energy: -157.346121 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -515.778485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.778485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.850808 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -137.418 Base-Backbone interact. energy: -1.070 local terms energy: -144.327070 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -479.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623395 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.598 local terms energy: -132.383718 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -485.609399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.128471 (E_RNA) where: Base-Base interactions energy: -355.410 where: short stacking energy: -140.688 Base-Backbone interact. energy: -1.317 local terms energy: -133.400886 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 4.519 (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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -603.655618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977090 (E_RNA) where: Base-Base interactions energy: -447.082 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.278 local terms energy: -156.616767 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -593.048671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330385 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.124 local terms energy: -170.858689 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.248 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -584.910862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114262 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.006 local terms energy: -161.598501 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.832 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: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -569.840963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.180065 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.001 local terms energy: -154.474586 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -578.571851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865855 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -154.076362 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -564.355925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.355925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796414 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.398 local terms energy: -149.462926 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -51.456 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: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -513.806642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.390122 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.602 local terms energy: -134.593673 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -40.219 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -562.491844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621091 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.042 local terms energy: -145.368052 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -500.189986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.189986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.540679 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.021 local terms energy: -144.998194 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -481.741861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.741861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.999371 (E_RNA) where: Base-Base interactions energy: -355.333 where: short stacking energy: -125.792 Base-Backbone interact. energy: 0.331 local terms energy: -127.997751 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -593.590410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.590410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901320 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.047 local terms energy: -155.319485 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -597.542636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.542636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.710885 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.282 local terms energy: -169.332003 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -584.478421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770116 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.212 local terms energy: -160.815877 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.092 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -587.222278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.222278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.990729 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.000 local terms energy: -159.523366 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.817653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266389 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.001 local terms energy: -158.252985 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -568.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696032 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.002 local terms energy: -144.290452 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.531 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: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -496.130910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.130910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178109 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -143.457 Base-Backbone interact. energy: 1.443 local terms energy: -116.937493 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -545.784814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.784814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.612589 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.003 local terms energy: -154.833886 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.960 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -504.569356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.614542 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.089 local terms energy: -131.260955 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -472.601882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.601882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.347887 (E_RNA) where: Base-Base interactions energy: -354.090 where: short stacking energy: -129.675 Base-Backbone interact. energy: 1.037 local terms energy: -123.294971 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 3.746 (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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -592.978762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346437 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.240 local terms energy: -161.388008 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -586.469688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882511 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.006 local terms energy: -152.280678 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -593.114007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416091 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.000 local terms energy: -167.761227 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.574 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -582.139479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211298 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.001 local terms energy: -144.638123 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.837 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -579.774973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933633 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.001 local terms energy: -152.140544 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.001 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: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -578.030529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293323 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.009 local terms energy: -159.037626 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.549 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -563.629871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049348 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.002 local terms energy: -144.617793 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -504.355067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.355067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.022241 (E_RNA) where: Base-Base interactions energy: -367.039 where: short stacking energy: -137.934 Base-Backbone interact. energy: -1.412 local terms energy: -138.695507 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -541.524495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.524495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092042 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.048 local terms energy: -136.622422 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -481.003780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.003780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.935698 (E_RNA) where: Base-Base interactions energy: -362.806 where: short stacking energy: -139.098 Base-Backbone interact. energy: 2.143 local terms energy: -123.271766 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -598.871480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453223 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.001 local terms energy: -171.826100 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -51.061 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: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -595.651464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788920 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -161.468475 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.901 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -585.006462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531534 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.007 local terms energy: -160.274952 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -579.585461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160759 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -152.048456 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -47.569 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -569.127917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339794 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.577 local terms energy: -142.854964 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.631 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -548.117326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.366887 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.050 local terms energy: -144.284420 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -46.552 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -554.111206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384973 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.221 local terms energy: -143.499037 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -46.748 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: 269 Temperature: 1.250000 Total energy: -544.192812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.192812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755568 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.024 local terms energy: -149.173851 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -481.593848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.593848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.981255 (E_RNA) where: Base-Base interactions energy: -352.446 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.364 local terms energy: -130.653526 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -477.931857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.236054 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -136.896 Base-Backbone interact. energy: 0.248 local terms energy: -117.768502 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -605.333977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.333977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597106 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.280 local terms energy: -167.916187 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -603.204899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.204899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699596 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.290 local terms energy: -167.901099 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -584.928640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316130 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.159 local terms energy: -158.260700 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -573.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.462799 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.003 local terms energy: -157.964669 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.726 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -574.910757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252758 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.010 local terms energy: -153.191445 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -51.250 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -550.188076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556780 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.418 local terms energy: -138.096591 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -542.881356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.881356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012364 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.212 local terms energy: -139.477546 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -543.178812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.456584 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.002 local terms energy: -148.600903 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -485.691537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.691537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.980883 (E_RNA) where: Base-Base interactions energy: -369.361 where: short stacking energy: -136.819 Base-Backbone interact. energy: 2.103 local terms energy: -122.723101 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -484.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.579410 (E_RNA) where: Base-Base interactions energy: -367.135 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.985 local terms energy: -121.555891 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -599.338778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444974 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.980509 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -603.456270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692157 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.003 local terms energy: -167.900051 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -579.015714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611987 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.122 local terms energy: -152.132985 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -578.950900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.950900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568962 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.002 local terms energy: -156.180562 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.883 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -567.112485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476961 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.005 local terms energy: -152.119708 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -559.751305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090883 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.035 local terms energy: -151.984613 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -557.400950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.400950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050337 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.001 local terms energy: -144.816855 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.872 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -561.024584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645064 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.003 local terms energy: -148.076648 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -487.358825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.358825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006009 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -132.107 Base-Backbone interact. energy: -1.707 local terms energy: -132.080334 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 3.647 (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: 271 Temperature: 1.350000 Total energy: -485.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.373893 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.498 local terms energy: -129.572593 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -603.727888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.727888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911993 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.041 local terms energy: -169.511014 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -590.042145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607507 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.028 local terms energy: -170.596959 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -591.832048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908510 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.002 local terms energy: -157.049934 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.313 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -581.613924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033646 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.002 local terms energy: -161.722959 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.940967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348667 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.002818 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -561.834600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116856 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.118 local terms energy: -156.968152 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -550.928518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287043 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.001 local terms energy: -145.550355 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.383 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -527.904061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.904061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.305884 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.013 local terms energy: -127.473256 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -46.471 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -484.180825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.180825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.347165 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -132.754 Base-Backbone interact. energy: 4.141 local terms energy: -111.621491 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -483.093374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.093374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.783182 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -137.200 Base-Backbone interact. energy: 0.448 local terms energy: -126.366305 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.901724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.901724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767260 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.002 local terms energy: -168.800510 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -588.558875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637803 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.000 local terms energy: -166.153749 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -583.873056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050793 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.246 local terms energy: -164.275700 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -578.934862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.293730 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.000 local terms energy: -158.394446 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -565.423903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209512 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.584 local terms energy: -153.744769 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -561.804505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116439 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.306 local terms energy: -142.726066 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -563.033979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353163 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.001 local terms energy: -148.028745 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.628 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: 273 Temperature: 1.250000 Total energy: -536.066325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798012 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.001 local terms energy: -141.252329 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -487.724806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.724806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.807086 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -128.104 Base-Backbone interact. energy: -0.824 local terms energy: -121.553038 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -475.827366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.642277 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -133.832 Base-Backbone interact. energy: 1.303 local terms energy: -125.275432 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -600.948766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111408 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.000 local terms energy: -171.573489 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -593.084083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399377 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.042 local terms energy: -162.922654 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -581.500536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.727691 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.156 local terms energy: -162.974413 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -579.774200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088921 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.123 local terms energy: -161.171512 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -578.541923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295440 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.003 local terms energy: -156.558951 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -557.747789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028002 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.001 local terms energy: -142.346358 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.820 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -557.024034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237408 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.001 local terms energy: -147.637625 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -542.658268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.658268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158475 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.009 local terms energy: -134.529035 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -480.362016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.362016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.257299 (E_RNA) where: Base-Base interactions energy: -348.518 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.722 local terms energy: -138.017381 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -499.081829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.081829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604451 (E_RNA) where: Base-Base interactions energy: -372.408 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.106 local terms energy: -127.090736 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.887 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: 275 Temperature: 0.900000 Total energy: -602.759589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012866 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.001 local terms energy: -164.794796 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.359 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -587.977033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.977033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.497473 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.001 local terms energy: -168.651557 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -583.396000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.076824 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.169 local terms energy: -160.799891 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.619762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599531 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.001 local terms energy: -160.736979 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -577.961767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238226 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.043 local terms energy: -161.278903 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.737 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -560.117966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225285 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.002 local terms energy: -147.563913 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -558.908618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017839 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.165 local terms energy: -140.849917 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.979 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: 275 Temperature: 1.250000 Total energy: -548.480680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094173 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.005 local terms energy: -132.482072 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -487.403439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.403439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751099 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.623 local terms energy: -123.014048 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -493.864070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.864070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.850962 (E_RNA) where: Base-Base interactions energy: -370.869 where: short stacking energy: -124.350 Base-Backbone interact. energy: 2.697 local terms energy: -126.678517 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.708 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -596.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680981 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.042 local terms energy: -165.157686 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -595.950565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315067 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.002 local terms energy: -163.300009 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -49.971 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: 276 Temperature: 1.000000 Total energy: -584.109616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259659 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.006 local terms energy: -154.343797 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -584.885507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182670 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.044 local terms energy: -165.666312 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -567.212061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925804 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.122 local terms energy: -154.802043 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.996 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -557.487197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249489 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.000 local terms energy: -155.294638 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.608 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -560.391963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618302 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.246 local terms energy: -143.697508 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -553.823743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.125079 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.284 local terms energy: -140.267866 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.032 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: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -496.697724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.697724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540552 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -140.348 Base-Backbone interact. energy: 2.565 local terms energy: -135.967523 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 5.843 (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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -469.017553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.017553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.165542 (E_RNA) where: Base-Base interactions energy: -349.553 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.202 local terms energy: -121.561721 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -596.418371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541879 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -167.350 Base-Backbone interact. energy: 0.188 local terms energy: -160.773100 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -588.456055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595362 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.004 local terms energy: -150.885055 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -589.102789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428815 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.000 local terms energy: -161.736659 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -583.211493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538711 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.174 local terms energy: -161.931857 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -569.135971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.277781 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.000 local terms energy: -144.090272 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -566.358504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.358504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002755 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.365 local terms energy: -146.800218 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -549.403302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.403302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242432 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.001 local terms energy: -143.899130 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -46.301 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -495.439672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.439672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.075392 (E_RNA) where: Base-Base interactions energy: -358.882 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.807 local terms energy: -142.000272 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.725 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -555.814612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.392703 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.415 local terms energy: -147.840193 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.747 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -476.571188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.679999 (E_RNA) where: Base-Base interactions energy: -339.628 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.530 local terms energy: -140.698596 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -593.939459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189639 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.041 local terms energy: -167.179881 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -589.652464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954246 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.023 local terms energy: -156.822929 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -592.836976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.077884 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.005 local terms energy: -163.933122 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -577.863426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.863426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.187239 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.001 local terms energy: -154.071071 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -568.839658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342531 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.002 local terms energy: -151.043664 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -559.472177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910458 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.001 local terms energy: -150.550765 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.403 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -555.937283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438861 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.013 local terms energy: -141.940480 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.956 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -503.445551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.445551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.005929 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.702 local terms energy: -134.870457 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -548.122191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116709 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -160.640 Base-Backbone interact. energy: -1.335 local terms energy: -145.506559 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -475.211534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.211534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.907112 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.017 local terms energy: -115.576685 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 3.696 (S_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: 279 Temperature: 0.900000 Total energy: -603.709759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896611 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.044 local terms energy: -174.122546 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -589.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.624535 (E_RNA) where: Base-Base interactions energy: -438.680 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.252 local terms energy: -150.773112 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -584.691914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981530 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.041 local terms energy: -161.232632 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.303 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -578.595016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089413 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.600941 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -572.745374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943418 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.289 local terms energy: -148.498793 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -557.888576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.888576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397926 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.576 local terms energy: -139.590669 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -50.099 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -565.479192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795813 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.003 local terms energy: -141.130865 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -542.042153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.682797 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.159 local terms energy: -133.274470 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -45.415 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -506.874527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.874527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.442217 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -142.366 Base-Backbone interact. energy: 1.707 local terms energy: -130.100873 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -477.010455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.010455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.559883 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -136.754 Base-Backbone interact. energy: -1.309 local terms energy: -114.333245 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 3.549 (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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -601.344165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.591498 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.003 local terms energy: -166.366465 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -592.530568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543870 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.183 local terms energy: -158.214210 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -575.935485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397189 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.011 local terms energy: -156.127298 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -581.353850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.353850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670648 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.320323 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -570.677454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.677454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060087 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.413 local terms energy: -152.637126 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -49.315 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.343386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593184 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.005 local terms energy: -157.003424 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.722 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: 280 Temperature: 1.200000 Total energy: -559.389233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.750041 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.009 local terms energy: -144.447124 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -561.605932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.605932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.174297 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.001 local terms energy: -148.970827 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -514.765676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.765676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.109537 (E_RNA) where: Base-Base interactions energy: -388.439 where: short stacking energy: -139.720 Base-Backbone interact. energy: 0.128 local terms energy: -126.798945 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -41.671 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -471.572373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.572373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.899289 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -140.225 Base-Backbone interact. energy: -1.731 local terms energy: -114.942155 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -597.757986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068213 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.003 local terms energy: -163.710929 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.526 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -580.058261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.058261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528181 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.002 local terms energy: -156.916911 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.437 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -584.994447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091042 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.002 local terms energy: -162.788999 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.634 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -579.172645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431131 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.001 local terms energy: -149.068438 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.470 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -569.422135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.422135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495093 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.008 local terms energy: -154.680881 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -564.222988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.222988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432439 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.009 local terms energy: -155.382202 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -50.182 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: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -557.928056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211356 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.290 local terms energy: -143.511494 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -47.014 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -543.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360601 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.009 local terms energy: -139.148677 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -509.441852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714027 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -133.340 Base-Backbone interact. energy: 4.006 local terms energy: -138.358367 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.208 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -483.815541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.815541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195723 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -129.533 Base-Backbone interact. energy: -1.248 local terms energy: -115.740355 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.735126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834719 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -160.296484 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -587.644135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956461 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.004 local terms energy: -147.815874 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -582.054046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.054046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528401 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.003 local terms energy: -151.468397 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -578.106369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324879 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.157 local terms energy: -158.156692 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.466 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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -569.030926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341072 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.010 local terms energy: -158.151897 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.560 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: 282 Temperature: 1.150000 Total energy: -568.539011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.147493 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.001 local terms energy: -155.607555 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -548.815510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.931522 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.004 local terms energy: -143.391278 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -47.157 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: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -542.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119789 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.001 local terms energy: -142.545255 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -495.487267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.487267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.323882 (E_RNA) where: Base-Base interactions energy: -362.275 where: short stacking energy: -134.227 Base-Backbone interact. energy: 0.161 local terms energy: -134.210158 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -482.237488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.237488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032939 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -130.600 Base-Backbone interact. energy: -1.527 local terms energy: -115.790996 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -600.518660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643937 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.001 local terms energy: -170.791249 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.407 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -591.518024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773236 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.001 local terms energy: -160.898565 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.387 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -577.999938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615615 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.001 local terms energy: -152.716537 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -580.568349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777628 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.250 local terms energy: -155.580498 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -577.762715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888250 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.000 local terms energy: -159.439984 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -569.419881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.419881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334217 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.001 local terms energy: -162.948906 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -555.047304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529661 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.005 local terms energy: -146.055060 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.813 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -559.608318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832239 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.587 local terms energy: -143.930405 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -484.655444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.655444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.746304 (E_RNA) where: Base-Base interactions energy: -368.385 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.172 local terms energy: -117.645511 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -492.848912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.848912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503640 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -134.394 Base-Backbone interact. energy: 0.432 local terms energy: -139.673834 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -591.158505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412249 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.029 local terms energy: -158.885145 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.863 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -591.714295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998283 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.001 local terms energy: -165.305210 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -579.376228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913214 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.001 local terms energy: -150.949919 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -572.714994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.859942 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -158.188 Base-Backbone interact. energy: 0.239 local terms energy: -156.903733 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.242 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -575.475676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944141 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.043 local terms energy: -156.057489 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.122 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -564.523746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767869 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.349 local terms energy: -144.010268 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.316 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: 284 Temperature: 1.200000 Total energy: -552.537877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759952 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.002 local terms energy: -141.762014 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.041064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660809 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.007 local terms energy: -145.036028 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -496.752501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293411 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.625 local terms energy: -130.885184 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -41.590 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -470.023855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.023855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701610 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -130.850 Base-Backbone interact. energy: 4.960 local terms energy: -124.973211 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 1.678 (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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -601.807303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933183 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.002 local terms energy: -166.391534 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.529 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -594.975226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170902 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -160.243678 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -583.061125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229472 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.044 local terms energy: -155.301273 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -574.395969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574165 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.004 local terms energy: -156.451728 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -567.689642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932336 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.002 local terms energy: -156.499484 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.474 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -559.788973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896021 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.008 local terms energy: -149.637388 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -554.538777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.762625 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.004 local terms energy: -139.935125 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -559.142060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603728 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.001 local terms energy: -153.246833 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -499.181867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552663 (E_RNA) where: Base-Base interactions energy: -366.945 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.029 local terms energy: -133.578818 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -466.253813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.253813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.914605 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.266 local terms energy: -115.153896 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -602.559227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.559227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884697 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.001 local terms energy: -164.725698 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -586.663261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883775 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.003 local terms energy: -159.106088 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -582.122550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.691702 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.001 local terms energy: -160.947426 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.346334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552840 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -161.233069 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -561.569394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.569394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746936 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.240 local terms energy: -151.554207 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.996 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -565.952184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436902 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.705721 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -573.868323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555410 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.079 local terms energy: -153.725669 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -544.668916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.675869 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.063 local terms energy: -145.221334 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -494.492220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.492220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.581531 (E_RNA) where: Base-Base interactions energy: -356.980 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.293 local terms energy: -138.308963 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -484.022743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.735459 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -133.379 Base-Backbone interact. energy: 3.639 local terms energy: -127.762989 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -593.700271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900450 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.008 local terms energy: -164.500365 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -51.523 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.749874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192119 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.167 local terms energy: -170.360333 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.480 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -586.325617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.325617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851655 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.281 local terms energy: -154.388033 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.787 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -574.490674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694853 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.166 local terms energy: -154.030776 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.719 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: 287 Temperature: 1.100000 Total energy: -568.592098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202555 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.600 local terms energy: -151.968668 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -568.891377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306639 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -144.345917 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -50.027 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -546.161706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683486 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.002 local terms energy: -140.321552 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -546.788324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.085143 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.002 local terms energy: -132.927499 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -45.782 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -492.853817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.853817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.638970 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.181 local terms energy: -127.169949 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -489.344568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.778227 (E_RNA) where: Base-Base interactions energy: -365.957 where: short stacking energy: -137.105 Base-Backbone interact. energy: 0.177 local terms energy: -124.998475 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.432773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.432773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590220 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -169.845 Base-Backbone interact. energy: 0.361 local terms energy: -164.589132 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.910 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -588.973968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247109 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.001 local terms energy: -159.149603 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.443 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: 288 Temperature: 1.000000 Total energy: -586.456994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790451 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.004 local terms energy: -163.692912 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -579.280923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350407 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.004 local terms energy: -157.016746 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.468 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -581.401086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741958 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.412 local terms energy: -158.995561 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.577 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -575.828109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032180 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -152.071795 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.266552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573864 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.231 local terms energy: -149.700602 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -550.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953275 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.023 local terms energy: -144.131983 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.887 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -492.347688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.992924 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.578 local terms energy: -117.735848 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -37.874 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -493.202831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.202831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537901 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -142.618 Base-Backbone interact. energy: 1.074 local terms energy: -120.494736 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -597.936830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.345270 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.001 local terms energy: -159.819225 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -51.551 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -594.830158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115275 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.000 local terms energy: -171.381049 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.886 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -579.981914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303064 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.124 local terms energy: -156.579788 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.753 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -578.975033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170930 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.124 local terms energy: -147.824811 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -573.366432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646543 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -166.304 Base-Backbone interact. energy: 1.871 local terms energy: -147.856931 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.962077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412145 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.010 local terms energy: -148.649341 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.328 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: 289 Temperature: 1.200000 Total energy: -559.234980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677764 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.001 local terms energy: -147.525703 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.111 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -560.614158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760794 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.004 local terms energy: -145.278642 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -488.922588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.922588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624830 (E_RNA) where: Base-Base interactions energy: -366.503 where: short stacking energy: -135.652 Base-Backbone interact. energy: 1.324 local terms energy: -127.446421 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -503.864127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886637 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -133.577 Base-Backbone interact. energy: 2.622 local terms energy: -140.650833 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -600.315061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.315061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603676 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.001 local terms energy: -162.450760 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -594.216837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318261 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.122 local terms energy: -162.344423 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.389 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -582.847442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.847442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205617 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.208 local terms energy: -157.371423 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -571.138080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374404 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.002 local terms energy: -153.955388 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.383 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -567.534933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793657 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.025 local terms energy: -139.356472 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -557.373871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902985 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.127 local terms energy: -147.301644 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -47.749 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -572.937243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343788 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.001 local terms energy: -155.591306 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.461 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -550.050946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505803 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.333 local terms energy: -141.067219 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -494.431056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.431056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.316953 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -135.183 Base-Backbone interact. energy: 1.825 local terms energy: -126.780864 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.886 (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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -499.000982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232060 (E_RNA) where: Base-Base interactions energy: -356.776 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.051 local terms energy: -143.405446 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -599.262249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380378 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.197 local terms energy: -166.715944 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.445 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -591.456703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.500308 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.002 local terms energy: -157.535942 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.416725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827844 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.044 local terms energy: -165.481169 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.670 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -573.140326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.868167 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.000 local terms energy: -150.851840 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -562.843941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970323 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.062 local terms energy: -154.427901 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -572.516031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.516031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716615 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.049 local terms energy: -153.580885 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.037 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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -559.131477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.131477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880747 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.001 local terms energy: -153.235606 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -558.053604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500480 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.406 local terms energy: -139.828778 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.299 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -496.224953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.224953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352980 (E_RNA) where: Base-Base interactions energy: -364.713 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.723 local terms energy: -132.916664 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -500.130680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.130680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.004416 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.521 local terms energy: -131.616867 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -601.828396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041941 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.001 local terms energy: -170.204427 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.853 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -585.893468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.979330 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.001 local terms energy: -149.415390 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.771 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.207456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371014 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.001 local terms energy: -154.280704 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -582.743323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055868 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.004 local terms energy: -158.549377 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.656 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: 292 Temperature: 1.100000 Total energy: -585.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388364 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.004 local terms energy: -164.361776 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -561.913311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513857 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.582 local terms energy: -150.258840 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -557.777534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389445 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.002 local terms energy: -143.721151 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.722 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -557.666918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315638 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.001 local terms energy: -144.904552 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -493.294317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.294317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091972 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.078 local terms energy: -134.324230 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -37.981 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -458.721078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.721078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.416845 (E_RNA) where: Base-Base interactions energy: -338.391 where: short stacking energy: -130.788 Base-Backbone interact. energy: 0.598 local terms energy: -124.631432 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -598.705866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033137 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.003 local terms energy: -167.798787 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -585.281698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587773 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.001 local terms energy: -156.450729 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -594.410123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699094 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.001 local terms energy: -166.390917 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -575.685019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878665 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.017 local terms energy: -155.337142 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.224 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -568.466299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643841 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.003 local terms energy: -156.606813 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -573.010646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517242 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.212 local terms energy: -160.166539 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -47.384 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -561.562427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.562427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941334 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.124 local terms energy: -140.266833 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -544.914459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.914459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495805 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.015 local terms energy: -131.856773 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.064 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -496.402358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.402358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.886843 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -143.412 Base-Backbone interact. energy: 1.427 local terms energy: -128.592231 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -468.272781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.272781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117134 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.084 local terms energy: -110.754869 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 2.844 (S_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: 294 Temperature: 0.900000 Total energy: -606.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191187 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.003 local terms energy: -159.286050 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -591.880516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049544 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -155.650072 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -587.801762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225017 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.202188 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -580.392179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844297 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.122 local terms energy: -154.490586 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -574.734353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.256220 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.000 local terms energy: -152.012197 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -570.957808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.403010 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.003 local terms energy: -148.015334 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -556.958453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365431 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.033 local terms energy: -148.603233 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -548.488919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.488919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.752900 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.008 local terms energy: -137.756511 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -495.569317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.569317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.099893 (E_RNA) where: Base-Base interactions energy: -364.853 where: short stacking energy: -136.784 Base-Backbone interact. energy: 0.936 local terms energy: -138.183172 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 6.531 (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: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -451.589582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.589582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274089 (E_RNA) where: Base-Base interactions energy: -341.057 where: short stacking energy: -127.802 Base-Backbone interact. energy: -0.704 local terms energy: -112.513497 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -596.504715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832120 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.165 local terms energy: -165.535449 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -594.924338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099114 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.220 local terms energy: -168.926965 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -576.981121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.981121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690099 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -167.864018 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -585.346823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.346823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.752337 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.043 local terms energy: -159.460531 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.220 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -582.262183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333426 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.123 local terms energy: -156.609011 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.172 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -561.816639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091245 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.017 local terms energy: -147.913917 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -565.056525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423714 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.004 local terms energy: -145.876832 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -48.784 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -549.682049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229021 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.009 local terms energy: -152.235114 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -46.629 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -486.094376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.094376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.186347 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.168 local terms energy: -117.814825 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -466.096943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.747641 (E_RNA) where: Base-Base interactions energy: -350.936 where: short stacking energy: -128.056 Base-Backbone interact. energy: 0.688 local terms energy: -118.499017 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -596.036548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399701 (E_RNA) where: Base-Base interactions energy: -434.055 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.343873 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.358 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -594.052955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.138917 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.013 local terms energy: -163.103400 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.540816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744236 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.240 local terms energy: -163.239400 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.698 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -582.889930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199584 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.001 local terms energy: -164.310648 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -582.928593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323890 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.731 local terms energy: -167.709463 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -573.241899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684046 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.000 local terms energy: -155.900892 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.061 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -565.785708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.261722 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.000 local terms energy: -154.926116 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -555.963392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642470 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.130 local terms energy: -149.858377 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -50.710 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -472.625652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.340168 (E_RNA) where: Base-Base interactions energy: -347.784 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.327 local terms energy: -127.229051 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -469.472890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.472890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.124217 (E_RNA) where: Base-Base interactions energy: -356.743 where: short stacking energy: -130.430 Base-Backbone interact. energy: 0.697 local terms energy: -116.077632 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -597.918877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201803 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.001 local terms energy: -165.725592 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -593.891718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082432 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.003 local terms energy: -162.197321 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.143525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248427 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.239 local terms energy: -151.065129 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -572.904049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470461 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.003 local terms energy: -160.140307 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -564.402266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074596 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.756 local terms energy: -144.594528 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -565.771147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334990 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.006 local terms energy: -151.757037 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.616 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -556.893574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061986 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -143.134694 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -561.054941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398614 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.064 local terms energy: -149.478210 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.944 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: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -471.881313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.881313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.942443 (E_RNA) where: Base-Base interactions energy: -349.549 where: short stacking energy: -126.144 Base-Backbone interact. energy: -0.431 local terms energy: -123.961933 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -479.575112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.575112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.267130 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -137.160 Base-Backbone interact. energy: 1.078 local terms energy: -123.144159 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -590.068854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495953 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.000 local terms energy: -165.436809 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.571 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.440635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631111 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.575 local terms energy: -157.369428 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.273 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.521937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684958 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.001 local terms energy: -162.981965 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -47.257 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.723495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824356 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.002 local terms energy: -153.833976 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.933 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.442394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720909 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.001 local terms energy: -150.180523 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -558.966806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342370 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.002 local terms energy: -141.207828 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -566.515100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820886 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.005 local terms energy: -146.475951 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -557.978055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244741 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.012 local terms energy: -139.503252 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.760 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -478.311993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.311993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.864459 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.153 local terms energy: -122.543219 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -444.871094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.871094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467586 (E_RNA) where: Base-Base interactions energy: -331.471 where: short stacking energy: -123.724 Base-Backbone interact. energy: 1.070 local terms energy: -116.067301 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 1.596 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -599.194242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.194242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332414 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.000 local terms energy: -157.237450 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.299 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -590.978846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.978846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227280 (E_RNA) where: Base-Base interactions energy: -436.027 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.002 local terms energy: -155.198861 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.365 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: 299 Temperature: 1.000000 Total energy: -581.836746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.836746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031072 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.003 local terms energy: -155.918844 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.540 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: 299 Temperature: 1.050000 Total energy: -588.231674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360398 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.001 local terms energy: -161.783714 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -568.994448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162518 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.001 local terms energy: -146.683046 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -580.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894757 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.002 local terms energy: -163.253354 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -547.146412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238467 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.124 local terms energy: -137.164233 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -44.892 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -551.621881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065039 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.001 local terms energy: -137.469694 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.721 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: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -467.729794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.729794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.490586 (E_RNA) where: Base-Base interactions energy: -335.558 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.346 local terms energy: -136.585664 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -448.934457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.934457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.866314 (E_RNA) where: Base-Base interactions energy: -339.693 where: short stacking energy: -126.147 Base-Backbone interact. energy: 0.575 local terms energy: -114.748036 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -598.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241948 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.004 local terms energy: -168.378225 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.102 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -594.906447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073837 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.000 local terms energy: -163.201534 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -581.253623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556630 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.000 local terms energy: -153.556844 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -581.073748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.073748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343117 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.084 local terms energy: -152.943394 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -558.731459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.731459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916457 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.002 local terms energy: -147.924661 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -48.404 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -565.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.565552 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.003 local terms energy: -143.016217 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -559.690945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800410 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.003 local terms energy: -146.839838 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.408 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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.822003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300856 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.002 local terms energy: -149.336963 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -448.821502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.986949 (E_RNA) where: Base-Base interactions energy: -330.601 where: short stacking energy: -128.948 Base-Backbone interact. energy: -1.683 local terms energy: -123.703012 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -468.540987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.540987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.526777 (E_RNA) where: Base-Base interactions energy: -353.356 where: short stacking energy: -131.881 Base-Backbone interact. energy: -1.390 local terms energy: -116.780258 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -587.219748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701693 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.001 local terms energy: -159.356717 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.112068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263100 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.289 local terms energy: -166.495336 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -587.833383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125745 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.000 local terms energy: -164.467350 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.885 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -579.963744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284285 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.001 local terms energy: -145.026085 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -575.473711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788295 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.002 local terms energy: -160.063174 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -560.110950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624881 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.041 local terms energy: -155.618785 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.112 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -564.019169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315726 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.292 local terms energy: -147.142918 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.163 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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -550.650685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898192 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.025 local terms energy: -143.666643 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -49.742 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -481.579962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.579962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.578261 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -127.491 Base-Backbone interact. energy: -0.989 local terms energy: -134.761563 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -484.337721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.062692 (E_RNA) where: Base-Base interactions energy: -349.607 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.143 local terms energy: -137.313585 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 2.725 (S_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: 302 Temperature: 0.900000 Total energy: -601.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.032964 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -165.085 Base-Backbone interact. energy: 0.021 local terms energy: -171.960675 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -589.874313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141969 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.004 local terms energy: -156.798065 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -589.920539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.249308 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.002 local terms energy: -164.332203 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -593.660385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936755 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.002 local terms energy: -171.409359 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -562.937550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.937550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123248 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.042 local terms energy: -148.996423 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -571.021176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.232110 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.002 local terms energy: -157.252934 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -566.158728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837912 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.001 local terms energy: -146.755522 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.657 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -554.584089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.584089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837430 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.004 local terms energy: -152.745704 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -48.281 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: 302 Temperature: 1.300000 Total energy: -487.024342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.024342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.024914 (E_RNA) where: Base-Base interactions energy: -357.285 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.127 local terms energy: -133.613597 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -493.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808103 (E_RNA) where: Base-Base interactions energy: -371.369 where: short stacking energy: -143.196 Base-Backbone interact. energy: 2.866 local terms energy: -126.305462 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.789 (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: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -606.572795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.572795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014254 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.002 local terms energy: -174.478368 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.602012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832519 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.006 local terms energy: -158.183300 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -52.137 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: 303 Temperature: 1.000000 Total energy: -585.228473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334720 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.004 local terms energy: -157.846515 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.565 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -580.214600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338488 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -153.896282 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -577.732873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.732873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127672 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.575 local terms energy: -154.012463 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.898944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201140 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.177 local terms energy: -143.853177 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.292 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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -567.870050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.870050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941594 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.004 local terms energy: -150.685535 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -559.091623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503614 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.001 local terms energy: -143.560417 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -479.021424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.021424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.128137 (E_RNA) where: Base-Base interactions energy: -357.025 where: short stacking energy: -126.454 Base-Backbone interact. energy: 4.408 local terms energy: -127.644590 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -481.489613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.489613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.104845 (E_RNA) where: Base-Base interactions energy: -358.933 where: short stacking energy: -127.437 Base-Backbone interact. energy: 0.719 local terms energy: -123.891133 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.968 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -599.447076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.447076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657895 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -165.816296 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -595.822348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222806 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.017 local terms energy: -171.028176 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.290628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.865114 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -162.184395 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -575.479277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066368 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.213 local terms energy: -160.602533 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -586.034992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501729 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.501231 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.636 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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -573.147548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561993 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.758494 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.394 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.384732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786225 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.049 local terms energy: -151.273052 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -46.455 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -549.236753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.236753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.819385 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.008 local terms energy: -150.458998 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.889 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -503.419885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.403313 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -137.125 Base-Backbone interact. energy: 7.147 local terms energy: -137.703039 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -482.853716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.853716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554788 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -132.360 Base-Backbone interact. energy: 2.263 local terms energy: -128.167337 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -595.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750220 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.002 local terms energy: -168.211259 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -594.056212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.396488 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.076 local terms energy: -166.018693 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.873 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -586.856949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112274 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.280 local terms energy: -160.365322 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.458 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -572.776482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842796 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.008 local terms energy: -146.893344 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -48.922 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -584.213201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.213201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550912 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.001 local terms energy: -168.070735 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -567.302981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446985 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.002 local terms energy: -159.691190 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.892 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: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -565.536614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628844 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.002 local terms energy: -140.579485 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.124 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -548.136493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717826 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.576 local terms energy: -145.118571 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.186 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -492.541184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934845 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.833 local terms energy: -121.124486 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -482.692513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.692513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.109397 (E_RNA) where: Base-Base interactions energy: -352.940 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.737 local terms energy: -131.511367 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -601.173026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810105 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.541 local terms energy: -167.815029 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -594.721887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242978 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.000 local terms energy: -161.768255 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.670 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -585.039940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241551 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.240 local terms energy: -159.222483 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -562.495903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853186 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.001 local terms energy: -142.958785 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -582.345045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588038 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -162.608 Base-Backbone interact. energy: 2.311 local terms energy: -160.576881 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -45.751 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -562.251383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921277 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.173 local terms energy: -149.990347 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.467 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -553.036792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290903 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.069 local terms energy: -144.796030 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -47.753 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -561.666792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807946 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.002 local terms energy: -142.207917 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -479.533922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.533922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.767263 (E_RNA) where: Base-Base interactions energy: -349.954 where: short stacking energy: -121.981 Base-Backbone interact. energy: -1.084 local terms energy: -132.728868 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -476.132107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.993294 (E_RNA) where: Base-Base interactions energy: -346.928 where: short stacking energy: -121.896 Base-Backbone interact. energy: -1.065 local terms energy: -130.000243 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 1.861 (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: 307 Temperature: 0.900000 Total energy: -603.043105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354320 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.000 local terms energy: -171.558023 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -592.254256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833793 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.001 local terms energy: -160.472138 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -578.958146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204010 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.303 local terms energy: -161.562027 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.555714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176149 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.043 local terms energy: -162.813396 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.512 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -560.350955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850156 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.004 local terms energy: -147.712186 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -561.780048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970631 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.007 local terms energy: -145.485295 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -543.432071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.535191 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.163 local terms energy: -146.717744 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -556.789989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929869 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.002 local terms energy: -140.474086 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.065 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -472.073288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.073288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106810 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -126.311 Base-Backbone interact. energy: 0.721 local terms energy: -122.397878 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -472.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.393639 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -134.534 Base-Backbone interact. energy: 1.453 local terms energy: -119.751993 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.313420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.699766 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.123 local terms energy: -168.110667 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -51.149 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -588.298501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.298501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380351 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.002 local terms energy: -160.218450 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -590.922783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248624 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.454397 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -575.376550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.376550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.676376 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.041 local terms energy: -148.785028 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -571.826500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041966 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.213 local terms energy: -151.795556 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -551.096624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792017 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.056 local terms energy: -146.263642 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -566.739087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954902 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.002 local terms energy: -155.833280 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.664 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -546.112504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760464 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.239 local terms energy: -140.579693 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -477.626284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.626284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.773493 (E_RNA) where: Base-Base interactions energy: -354.963 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.632 local terms energy: -123.179084 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -475.621021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.621021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.698357 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -127.690 Base-Backbone interact. energy: 1.618 local terms energy: -123.992250 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -604.401351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694847 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.575 local terms energy: -166.989193 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -599.732211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.905998 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.124 local terms energy: -160.718108 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -586.405995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574976 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -157.284710 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.107 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -572.963392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.963392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278627 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.004 local terms energy: -149.928082 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -572.464452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515866 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.002 local terms energy: -151.881013 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -563.070144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734295 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.002 local terms energy: -152.347364 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.413 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -544.633829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465799 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.004 local terms energy: -151.057265 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -563.890926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123164 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.005 local terms energy: -151.032875 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.004 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -487.786360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.786360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.128112 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -131.767 Base-Backbone interact. energy: 0.713 local terms energy: -125.307482 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -39.524 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -479.956524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.956524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956814 (E_RNA) where: Base-Base interactions energy: -366.395 where: short stacking energy: -136.574 Base-Backbone interact. energy: 0.109 local terms energy: -115.670830 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.667078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822631 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.594 local terms energy: -165.197478 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -49.619 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -589.715648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789449 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.000 local terms energy: -159.167395 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -589.597218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871967 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.157 local terms energy: -163.965598 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.624 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -579.108816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299009 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.004 local terms energy: -154.648892 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.087 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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.369368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707087 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -165.458109 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -49.578 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -559.433650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.433650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519703 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.003 local terms energy: -139.224235 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -561.829870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325296 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.241 local terms energy: -151.956572 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -539.388402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.388402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132986 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -156.859 Base-Backbone interact. energy: 1.310 local terms energy: -135.681978 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -483.466599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.466599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.188333 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.800 local terms energy: -126.364762 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -487.914214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.914214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530602 (E_RNA) where: Base-Base interactions energy: -359.435 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.273 local terms energy: -129.822662 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -598.771964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956551 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.000 local terms energy: -166.563557 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.689 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -590.005371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122061 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -160.296365 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -601.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.327869 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.001 local terms energy: -170.859153 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -581.185327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504570 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.003 local terms energy: -151.028083 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -573.689733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778335 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.002 local terms energy: -147.959173 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.052 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -573.993491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298041 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.380 local terms energy: -152.790614 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -46.607 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -566.918978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392900 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.003 local terms energy: -147.647883 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -549.763523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295441 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.001 local terms energy: -150.608580 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.532 (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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -476.632071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.632071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117608 (E_RNA) where: Base-Base interactions energy: -352.854 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.501 local terms energy: -125.761842 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -36.457 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -479.200781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961105 (E_RNA) where: Base-Base interactions energy: -352.198 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.626 local terms energy: -127.137146 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -39.096 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -598.374091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691491 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.000 local terms energy: -160.382395 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -598.126968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.008560 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.122 local terms energy: -168.642537 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -587.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031407 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.000 local terms energy: -157.195762 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.409 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: 312 Temperature: 1.050000 Total energy: -585.761994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844576 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.003 local terms energy: -163.918763 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.880 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -568.438301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059415 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.008 local terms energy: -154.715536 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.270 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -573.142199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403795 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.002 local terms energy: -143.222807 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -555.234068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621995 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.023 local terms energy: -143.190419 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -557.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070776 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.123 local terms energy: -149.217572 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.414 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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -491.968773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.968773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.470501 (E_RNA) where: Base-Base interactions energy: -363.203 where: short stacking energy: -132.355 Base-Backbone interact. energy: -1.282 local terms energy: -128.985011 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -477.734382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.734382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.624443 (E_RNA) where: Base-Base interactions energy: -350.506 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.051 local terms energy: -129.067312 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -596.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772767 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.008 local terms energy: -162.534114 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.066 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -599.983790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396337 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -174.595 Base-Backbone interact. energy: 0.548 local terms energy: -167.025023 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -597.962490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185399 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.001 local terms energy: -164.231995 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.278 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: 313 Temperature: 1.050000 Total energy: -575.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.203925 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.005 local terms energy: -148.400163 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -572.712092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.712092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310974 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.009 local terms energy: -157.556276 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -551.400485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634547 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.026 local terms energy: -141.148045 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -562.474872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964278 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.577 local terms energy: -143.108414 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.587 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: 313 Temperature: 1.250000 Total energy: -560.056260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.056260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300556 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.001 local terms energy: -147.846701 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -477.172520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.643063 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -136.804 Base-Backbone interact. energy: 3.138 local terms energy: -124.478187 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 5.471 (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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -485.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825392 (E_RNA) where: Base-Base interactions energy: -364.425 where: short stacking energy: -137.652 Base-Backbone interact. energy: 1.408 local terms energy: -124.808324 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -599.739525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754781 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.000 local terms energy: -160.734741 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.441 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -588.131518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821369 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.002 local terms energy: -162.725524 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.401 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: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -577.672578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288059 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.122 local terms energy: -148.883770 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.096 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -575.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.820303 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -164.647 Base-Backbone interact. energy: 0.205 local terms energy: -147.663081 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.363 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -559.495207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025071 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.306 local terms energy: -143.964537 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -569.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390449 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -156.949440 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -566.474851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982120 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.010 local terms energy: -158.859640 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -560.518591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867107 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -147.112874 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -479.515180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.515180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628417 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.153 local terms energy: -122.773224 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -35.886 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -495.406164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.406164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.717233 (E_RNA) where: Base-Base interactions energy: -369.696 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.938 local terms energy: -127.083861 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -596.430121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.430121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648603 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.002 local terms energy: -168.879774 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -589.989738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009518 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.045 local terms energy: -157.745235 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.002 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -577.449126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.449126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638082 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.009 local terms energy: -150.868956 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -562.293143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.564370 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -162.683 Base-Backbone interact. energy: 2.082 local terms energy: -147.511643 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -574.620955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175974 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.156 local terms energy: -148.420169 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.985 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -568.674854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800348 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.007 local terms energy: -147.668208 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -557.463170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324662 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.015 local terms energy: -149.741903 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -555.122389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230091 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.001 local terms energy: -152.074436 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 1.108 (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: 315 Temperature: 1.300000 Total energy: -484.825207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.825207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838033 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.417 local terms energy: -119.914783 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -448.183596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.183596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.364362 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.934 local terms energy: -108.684209 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -603.517614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.517614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938276 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.001 local terms energy: -172.694228 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -592.310947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.310947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551113 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.060 local terms energy: -159.983226 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -569.364475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965300 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.003 local terms energy: -156.602572 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -577.026584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383398 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -152.934198 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -576.972487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327035 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.291 local terms energy: -142.165810 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -564.819437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.169634 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.008 local terms energy: -147.781570 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -536.626712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.626712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340502 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.013 local terms energy: -142.086716 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.780 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -545.193711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700397 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.002 local terms energy: -145.250191 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -475.334259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.591457 (E_RNA) where: Base-Base interactions energy: -358.268 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.597 local terms energy: -118.726885 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -447.036952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.036952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.088423 (E_RNA) where: Base-Base interactions energy: -342.346 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.315 local terms energy: -113.427529 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -596.626102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324338 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -165.348 Base-Backbone interact. energy: 1.989 local terms energy: -170.250389 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.852 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: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -587.602225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742266 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.001 local terms energy: -162.647592 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.729 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.894083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235418 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.002 local terms energy: -158.660544 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -575.631076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872849 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.244 local terms energy: -163.041485 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.194 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: 317 Temperature: 1.100000 Total energy: -572.245583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343126 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.001 local terms energy: -145.526845 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -565.214424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566539 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.446 local terms energy: -149.410567 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.126 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -550.251349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690626 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.003 local terms energy: -152.058465 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -538.282036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.282036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.690657 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.172 local terms energy: -144.543561 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -48.765 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -478.922616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.922616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.219040 (E_RNA) where: Base-Base interactions energy: -351.565 where: short stacking energy: -131.335 Base-Backbone interact. energy: 0.067 local terms energy: -128.721321 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -478.011729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.011729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306277 (E_RNA) where: Base-Base interactions energy: -347.843 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.061 local terms energy: -136.401887 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 6.295 (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: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -586.363181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482929 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.015 local terms energy: -155.418634 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -586.540435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.804067 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.003 local terms energy: -159.717801 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -597.588569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.588569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.999153 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.000 local terms energy: -168.014826 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -52.552 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -575.084647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483371 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.004 local terms energy: -157.936864 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -575.106643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621807 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.456 local terms energy: -154.318471 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -559.746548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714939 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.009 local terms energy: -162.067161 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -556.190463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529838 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.578 local terms energy: -152.686314 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -542.086097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653115 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.008 local terms energy: -133.727715 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -485.201195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254443 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -128.767 Base-Backbone interact. energy: 0.332 local terms energy: -135.110933 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 3.053 (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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -477.377910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.377910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.384534 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -134.079 Base-Backbone interact. energy: 1.004 local terms energy: -119.406456 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 2.007 (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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -588.588387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662311 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.042 local terms energy: -152.110582 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.862 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -595.834221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.834221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173056 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -163.995538 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.235 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -583.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324223 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.158 local terms energy: -149.104885 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -584.270149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461001 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.002 local terms energy: -164.755686 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.127798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403128 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.001 local terms energy: -152.697670 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -547.790625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.790625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849841 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.008 local terms energy: -137.458470 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -45.121 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: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -559.447318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633355 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.012 local terms energy: -145.506453 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -48.120 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -544.016403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107961 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -153.501 Base-Backbone interact. energy: 1.421 local terms energy: -138.270805 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -484.169783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.699082 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.788 local terms energy: -121.233286 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -474.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.211801 (E_RNA) where: Base-Base interactions energy: -353.585 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.201 local terms energy: -123.606674 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -596.397181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579971 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.668886 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -586.313584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.313584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476398 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.018 local terms energy: -166.488453 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -577.573245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078690 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.045 local terms energy: -157.257639 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.638272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036011 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.003 local terms energy: -152.809948 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.893 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -571.137605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490490 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.001 local terms energy: -147.954714 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -50.157 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -546.242300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.242300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.347204 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.002 local terms energy: -132.240295 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -570.215453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730503 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -148.618729 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -554.753213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.753213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370444 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.001 local terms energy: -150.237876 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -486.784307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.784307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.703148 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.593 local terms energy: -109.453040 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -483.740985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.740985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536064 (E_RNA) where: Base-Base interactions energy: -350.746 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.811 local terms energy: -133.979016 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -591.877676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239984 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.001 local terms energy: -159.113347 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -51.147 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -589.714205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888734 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.045 local terms energy: -164.272102 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -579.230715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391344 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.156 local terms energy: -156.034386 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.161 (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: 321 Temperature: 1.050000 Total energy: -574.204104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742654 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -150.538925 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -568.769858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876992 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.211 local terms energy: -152.376301 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.113 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -575.317272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509024 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.009 local terms energy: -151.187846 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -544.453984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.453984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.574343 (E_RNA) where: Base-Base interactions energy: -419.577 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.013 local terms energy: -124.985184 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -43.921 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -468.462154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.683781 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -129.045 Base-Backbone interact. energy: 0.082 local terms energy: -121.254202 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 5.222 (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: 321 Temperature: 1.300000 Total energy: -544.123315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.123315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571828 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.001 local terms energy: -137.466453 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -47.745 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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -479.877502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.877502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.653498 (E_RNA) where: Base-Base interactions energy: -362.056 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.218 local terms energy: -119.379432 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -595.418173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506659 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.042 local terms energy: -160.800406 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -594.873231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244297 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.261799 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -578.552910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787431 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.290 local terms energy: -158.372490 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.560 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -570.766097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273766 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.537 local terms energy: -154.217406 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -568.305899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940838 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.772 local terms energy: -151.209966 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -556.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.927562 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.001 local terms energy: -142.627882 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.318 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -548.899743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247545 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.044 local terms energy: -130.163445 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -484.830243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.830243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.478693 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -129.658 Base-Backbone interact. energy: 2.095 local terms energy: -136.738529 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -543.939956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.939956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650696 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.004 local terms energy: -141.573685 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -465.496263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.496263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.287908 (E_RNA) where: Base-Base interactions energy: -347.381 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.191 local terms energy: -119.715999 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -594.262981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670843 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.001 local terms energy: -165.946905 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.933 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -599.984155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214734 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.042 local terms energy: -163.551698 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.392 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -581.117059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348574 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.002 local terms energy: -144.187123 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.111788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.111788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259787 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.164 local terms energy: -159.458834 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -568.650398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.650398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571488 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.002 local terms energy: -151.758456 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -569.875878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981333 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -161.776 Base-Backbone interact. energy: 0.937 local terms energy: -153.208802 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.739 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -561.346042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609842 (E_RNA) where: Base-Base interactions energy: -416.062 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.006 local terms energy: -145.542249 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -540.816141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731965 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.002 local terms energy: -142.709954 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.596 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -509.545627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568794 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.338 local terms energy: -138.592749 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -471.650153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.650153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.864176 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -138.673 Base-Backbone interact. energy: 0.907 local terms energy: -120.417602 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -594.456429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162154 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -163.996835 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.604954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690661 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.157 local terms energy: -161.126641 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.393 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -582.783457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.783457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540394 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.335 local terms energy: -154.136943 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -47.199 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -580.458516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475729 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.004 local terms energy: -160.937728 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -582.959948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338313 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.002 local terms energy: -154.029791 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -559.623182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951839 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -160.105 Base-Backbone interact. energy: 0.013 local terms energy: -148.380114 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -552.640992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518651 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.007 local terms energy: -145.487248 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -562.286359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114832 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.013 local terms energy: -143.716272 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.870 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -489.394745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.394745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599431 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -144.359 Base-Backbone interact. energy: 1.322 local terms energy: -120.570156 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -465.774307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.774307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.197514 (E_RNA) where: Base-Base interactions energy: -349.904 where: short stacking energy: -123.529 Base-Backbone interact. energy: -0.644 local terms energy: -122.833438 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -599.001814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195507 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.000 local terms energy: -164.733861 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -597.040782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188838 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.000 local terms energy: -163.813976 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -575.049356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201304 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.001 local terms energy: -148.210234 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -593.756155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839996 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -163.774218 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.263 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -571.192435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574732 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.000 local terms energy: -167.769932 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.382 (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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.868650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.189506 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -157.769690 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.925 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -562.518093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052996 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.129 local terms energy: -149.837316 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.772 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -547.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.863374 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.289 local terms energy: -137.586134 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -483.376195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.981594 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.067 local terms energy: -123.747727 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 6.605 (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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -485.908916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.908916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.000735 (E_RNA) where: Base-Base interactions energy: -366.700 where: short stacking energy: -136.777 Base-Backbone interact. energy: 0.510 local terms energy: -121.796976 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.614641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124932 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.002 local terms energy: -166.278927 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -48.739 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -594.761497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211285 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -164.862899 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -582.391480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577070 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.000 local terms energy: -163.421767 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.833 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -572.183734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.606824 (E_RNA) where: Base-Base interactions energy: -411.607 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.002 local terms energy: -160.997151 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -584.448165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783204 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.242 local terms energy: -156.337929 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -579.537765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971885 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.005 local terms energy: -163.170434 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -573.124068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493009 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.022 local terms energy: -155.258079 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -52.384 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -551.308622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.308622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900110 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.259 local terms energy: -143.212270 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -485.144613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.144613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214672 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.966 local terms energy: -136.034291 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -487.663835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.663835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029701 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -131.623 Base-Backbone interact. energy: -0.296 local terms energy: -124.546858 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -597.041399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224581 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.099 local terms energy: -163.667300 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.013 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.452173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478765 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.017 local terms energy: -164.508229 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.964 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.128872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.284820 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -163.328 Base-Backbone interact. energy: 0.117 local terms energy: -161.123620 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -585.705072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099875 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.044 local terms energy: -159.852740 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -547.927660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.927660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199883 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.243 local terms energy: -139.621965 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.893 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -572.045999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431958 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.157 local terms energy: -157.370024 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -550.759699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.070675 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.177 local terms energy: -143.691060 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -550.852403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.852403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497032 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.005 local terms energy: -152.592565 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.673 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -487.513518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.513518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.766516 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -126.677 Base-Backbone interact. energy: 0.719 local terms energy: -121.588245 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -480.308058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.308058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.681505 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.748 local terms energy: -123.403131 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -596.690934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.690934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884832 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.002 local terms energy: -165.579071 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -592.401678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863263 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.156 local terms energy: -161.875610 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -577.110661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629852 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.020 local terms energy: -158.222432 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -572.666283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185726 (E_RNA) where: Base-Base interactions energy: -425.782 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.004 local terms energy: -147.399654 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.226304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456250 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.001 local terms energy: -154.253053 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -540.738336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.228453 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.215 local terms energy: -136.161253 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -46.596 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -570.424933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.080155 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.047 local terms energy: -151.597579 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -539.521695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187099 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.037 local terms energy: -140.019070 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -492.916915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.916915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.036727 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -130.306 Base-Backbone interact. energy: 0.647 local terms energy: -135.427747 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -486.416015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.416015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.519635 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -136.859 Base-Backbone interact. energy: 1.498 local terms energy: -129.820425 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -598.018072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350876 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.076 local terms energy: -166.046955 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -590.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286476 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.003 local terms energy: -163.785906 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -590.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.571737 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.006 local terms energy: -161.948457 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -52.398 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: 329 Temperature: 1.050000 Total energy: -572.342764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815292 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.049 local terms energy: -152.884829 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.657467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213398 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.004 local terms energy: -150.209162 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -562.575750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.823455 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.010 local terms energy: -143.873974 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -47.760 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -533.941733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.941733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.686403 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.005 local terms energy: -140.199811 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -492.819781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.819781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295475 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -132.729 Base-Backbone interact. energy: 2.928 local terms energy: -121.709984 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -523.797492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736603 (E_RNA) where: Base-Base interactions energy: -397.624 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.056 local terms energy: -130.778148 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -466.586442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.586442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.412191 (E_RNA) where: Base-Base interactions energy: -351.093 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.051 local terms energy: -119.513209 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -603.639738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.700647 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.002 local terms energy: -172.856855 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.674 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -586.490903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.260475 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.620634 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -46.894 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -591.450584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521609 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -152.144751 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -573.072241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144320 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.264 local terms energy: -157.551442 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -573.035782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.035782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343179 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.019 local terms energy: -155.709749 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -562.569338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383260 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.003 local terms energy: -157.159690 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -45.958 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -540.687456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.679772 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.003 local terms energy: -137.174545 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -503.512564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360565 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.446 local terms energy: -134.658851 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -539.501358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.501358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005878 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.004 local terms energy: -139.252173 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -470.937344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.937344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.651937 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -128.341 Base-Backbone interact. energy: 0.297 local terms energy: -127.077408 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -595.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177028 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.001 local terms energy: -162.929431 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -590.572781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049331 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.000 local terms energy: -156.609765 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.081 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -578.575156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933205 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.048 local terms energy: -150.172038 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -50.039 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -583.965099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408627 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.000 local terms energy: -158.159589 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -574.251885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.251885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731322 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.123 local terms energy: -156.530581 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -48.706 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -550.013577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.013577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375514 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.003 local terms energy: -128.997215 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -45.607 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -555.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463497 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.571 local terms energy: -146.097626 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -554.888872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281526 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.492 local terms energy: -151.744102 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -506.021316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.021316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569860 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.791 local terms energy: -130.888913 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -471.380977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.380977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.249383 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.198 local terms energy: -122.180605 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 4.868 (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: 332 Temperature: 0.900000 Total energy: -594.262167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568213 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.000 local terms energy: -170.727019 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.953 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -592.836936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.836936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134647 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.707 local terms energy: -173.404548 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.314 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -583.115148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404575 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.879 local terms energy: -156.343395 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -571.157978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821781 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.004 local terms energy: -153.583497 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.533 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -552.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876106 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.015 local terms energy: -154.428557 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.321 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -561.679503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448159 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.084 local terms energy: -143.697131 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -557.670787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199009 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.004 local terms energy: -150.477944 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -555.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.504720 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.297 local terms energy: -146.998287 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -481.346834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.346834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980487 (E_RNA) where: Base-Base interactions energy: -368.228 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.770 local terms energy: -113.982047 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -511.428640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.428640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354867 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -134.637 Base-Backbone interact. energy: 0.118 local terms energy: -141.900942 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -599.878960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.106983 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -169.198573 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -582.199728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454194 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.006 local terms energy: -160.350018 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -589.996823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.363650 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.428476 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -575.250395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723286 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.171862 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -565.038900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351842 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.587 local terms energy: -151.701420 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -556.091267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.091267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767060 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.119 local terms energy: -154.908891 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -559.066785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392740 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.002 local terms energy: -152.466333 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -553.364575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669206 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -159.855 Base-Backbone interact. energy: 0.483 local terms energy: -142.845325 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.577 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -480.702027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.702027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.474095 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -145.023 Base-Backbone interact. energy: 4.605 local terms energy: -112.646547 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -470.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.142830 (E_RNA) where: Base-Base interactions energy: -358.437 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.717 local terms energy: -113.988201 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.515641 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.255 local terms energy: -164.226923 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -588.133257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385010 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.476339 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.564286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.793835 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.042 local terms energy: -151.257219 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -585.907397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244758 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -169.093 Base-Backbone interact. energy: 1.111 local terms energy: -162.766267 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.816 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -567.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217230 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.097 local terms energy: -151.797153 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -555.725494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.725494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.484962 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.296 local terms energy: -146.313720 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -558.229533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.229533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.678874 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.012 local terms energy: -142.531692 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -553.260190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470589 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -161.397 Base-Backbone interact. energy: 0.191 local terms energy: -143.283784 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -482.121014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.121014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.357740 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.060 local terms energy: -109.998940 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -437.123308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.123308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.254377 (E_RNA) where: Base-Base interactions energy: -333.890 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.674 local terms energy: -103.690875 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -28.324 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -593.926410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.926410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107138 (E_RNA) where: Base-Base interactions energy: -432.524 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.010 local terms energy: -161.573144 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.632 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -593.263765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.263765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491975 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -163.447 Base-Backbone interact. energy: 0.126 local terms energy: -172.921011 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -585.693401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.693401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.823631 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.001 local terms energy: -154.786354 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.312 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -585.651108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882234 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.077 local terms energy: -163.658570 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -561.674718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691736 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.297 local terms energy: -153.471863 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -565.473945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847883 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.001 local terms energy: -155.669820 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -556.640502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077327 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.248 local terms energy: -148.705263 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -45.358 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -567.063286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903766 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.005 local terms energy: -147.115010 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -491.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132640 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.626 local terms energy: -129.772290 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -469.324760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.324760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790444 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -130.942 Base-Backbone interact. energy: 1.331 local terms energy: -122.887257 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 5.466 (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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -597.477958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924971 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.076 local terms energy: -161.523767 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.044490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691989 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -165.109199 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -586.566495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362060 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.001 local terms energy: -170.514706 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -583.382895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.382895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723020 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.412 local terms energy: -162.690336 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -567.586850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939216 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.292 local terms energy: -150.760143 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -571.193879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619765 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.002 local terms energy: -151.350259 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -556.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935926 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.006 local terms energy: -146.599785 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.460 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: 336 Temperature: 1.250000 Total energy: -545.564317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.042154 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.004 local terms energy: -145.968948 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -475.246609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.246609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.568414 (E_RNA) where: Base-Base interactions energy: -344.232 where: short stacking energy: -133.387 Base-Backbone interact. energy: 0.821 local terms energy: -134.157465 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -438.433645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.433645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.346950 (E_RNA) where: Base-Base interactions energy: -319.491 where: short stacking energy: -121.027 Base-Backbone interact. energy: 0.076 local terms energy: -122.931547 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -592.791496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936264 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.623434 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.359 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.719976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001472 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.000 local terms energy: -171.760555 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -52.199 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -582.925383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320099 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.007 local terms energy: -151.595257 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.730 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -573.726535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062820 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.006 local terms energy: -159.708376 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.646 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: 337 Temperature: 1.100000 Total energy: -587.628819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043502 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.189 local terms energy: -158.014166 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -561.670303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994282 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.280 local terms energy: -148.967322 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -558.389226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128870 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.001 local terms energy: -143.075451 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -543.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812574 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.002 local terms energy: -125.695928 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -476.804487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.422391 (E_RNA) where: Base-Base interactions energy: -357.945 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.317 local terms energy: -122.084622 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -441.916325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.916325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.118007 (E_RNA) where: Base-Base interactions energy: -321.968 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.253 local terms energy: -124.896934 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502268 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.018 local terms energy: -161.367413 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -594.367425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735293 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.087 local terms energy: -159.296569 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.736 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -581.621664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243908 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.053 local terms energy: -156.498536 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.493 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: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.949056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160332 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.253 local terms energy: -141.288043 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -574.839322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107505 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.001 local terms energy: -160.545635 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.669 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -565.170353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593850 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.002 local terms energy: -150.285081 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -557.748166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061578 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.043 local terms energy: -151.680674 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -50.076 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -545.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587714 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.001 local terms energy: -134.374834 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -45.478 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -487.414007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.414007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196466 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.129 local terms energy: -130.682853 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -422.284397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.284397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.938613 (E_RNA) where: Base-Base interactions energy: -309.559 where: short stacking energy: -115.505 Base-Backbone interact. energy: 0.694 local terms energy: -120.073396 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -595.621807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724412 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.491 local terms energy: -162.005473 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -593.342361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584740 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.074 local terms energy: -165.693570 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.345 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -586.571231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852438 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.597 local terms energy: -158.892433 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.246 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -585.708232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781080 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -161.918142 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -565.249669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.313117 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.018 local terms energy: -149.094370 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.482 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -567.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973246 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.006 local terms energy: -157.622046 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -560.797566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742238 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.014 local terms energy: -156.148416 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -564.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267333 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.000 local terms energy: -149.149816 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -486.738897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.738897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460370 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -135.785 Base-Backbone interact. energy: 2.309 local terms energy: -122.685118 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -431.401029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.401029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.638920 (E_RNA) where: Base-Base interactions energy: -326.518 where: short stacking energy: -118.795 Base-Backbone interact. energy: 3.106 local terms energy: -116.227490 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -593.953906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183704 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.001 local terms energy: -165.421909 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -589.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204152 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.003 local terms energy: -160.187179 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -585.632050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862098 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.003 local terms energy: -156.741055 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -581.052513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498396 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.079 local terms energy: -156.614461 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -577.230373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646835 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.001 local terms energy: -157.955184 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -555.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661740 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.609 local terms energy: -143.867186 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -543.641949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018499 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.004 local terms energy: -139.079722 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -553.933710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356191 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.014 local terms energy: -151.747724 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -501.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.635408 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.538 local terms energy: -139.201059 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -435.459456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.459456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206535 (E_RNA) where: Base-Base interactions energy: -332.955 where: short stacking energy: -124.239 Base-Backbone interact. energy: 1.377 local terms energy: -107.628690 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -596.254534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556338 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -175.200 Base-Backbone interact. energy: -0.002 local terms energy: -160.744649 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -594.564482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.564482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684231 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.013 local terms energy: -153.341180 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -577.651215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926947 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.006 local terms energy: -144.803413 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -580.477443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864943 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.022 local terms energy: -155.302428 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -567.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.528026 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.248 local terms energy: -141.711243 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.713 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -562.927554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.927554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434748 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.001 local terms energy: -144.380395 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.960 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -544.257218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735373 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.006 local terms energy: -141.857318 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -502.682135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121265 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.186 local terms energy: -129.766924 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -557.371260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571733 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -156.000 Base-Backbone interact. energy: 1.528 local terms energy: -150.633501 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -435.288245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.288245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.242968 (E_RNA) where: Base-Base interactions energy: -326.278 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.060 local terms energy: -109.932620 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -589.850474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962892 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.089 local terms energy: -162.661364 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -587.698980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933079 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.126 local terms energy: -159.424347 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -585.522729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.632550 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.044 local terms energy: -155.021197 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.306 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -569.332264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151425 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.063 local terms energy: -139.961002 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -570.011894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.011894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388910 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -148.692612 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -562.947357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.397765 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.003 local terms energy: -152.035996 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.165 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -545.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815490 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.001 local terms energy: -143.205633 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -500.576414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.745360 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -132.031 Base-Backbone interact. energy: 4.318 local terms energy: -145.374979 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -36.482 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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -537.171308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931677 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -148.752 Base-Backbone interact. energy: 1.636 local terms energy: -141.521077 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -443.122178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.122178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.543373 (E_RNA) where: Base-Base interactions energy: -330.459 where: short stacking energy: -132.107 Base-Backbone interact. energy: 2.568 local terms energy: -125.651904 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -599.916811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233478 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.290 local terms energy: -165.426227 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -588.193387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443996 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.006 local terms energy: -158.265161 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.047 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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -584.759516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024902 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.479 local terms energy: -160.250479 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.020 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -577.824913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354580 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.323 local terms energy: -156.127662 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -566.360355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009886 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.116 local terms energy: -160.978847 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.298 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.909489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.169045 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -164.319 Base-Backbone interact. energy: 0.029 local terms energy: -156.660640 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.578 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -566.587021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571754 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -168.405 Base-Backbone interact. energy: 0.087 local terms energy: -145.430447 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -546.301694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.762196 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.740 local terms energy: -151.808530 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -502.248760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.248760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091248 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -136.574 Base-Backbone interact. energy: 2.146 local terms energy: -133.051564 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -447.489174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.489174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.115119 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.177 local terms energy: -114.781758 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -595.672437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821867 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.000 local terms energy: -161.078093 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.046 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: 344 Temperature: 0.950000 Total energy: -587.107981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487809 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.016 local terms energy: -156.970124 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -586.594271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981743 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.211 local terms energy: -164.747847 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -583.587540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970052 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -163.044 Base-Backbone interact. energy: 0.117 local terms energy: -158.637762 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.856 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: 344 Temperature: 1.100000 Total energy: -565.186900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595052 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.026 local terms energy: -156.438601 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -553.785678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.893681 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.021 local terms energy: -146.941372 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.056 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -553.350232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.392922 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.002 local terms energy: -158.521944 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 1.043 (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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -535.835066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.835066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.680068 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.310 local terms energy: -138.673293 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -492.526028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.526028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873794 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.502 local terms energy: -126.938423 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -450.250408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.250408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004943 (E_RNA) where: Base-Base interactions energy: -334.639 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.540 local terms energy: -119.491331 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -594.721040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769226 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.001 local terms energy: -150.979719 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.257 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -588.460176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687034 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.051455 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -586.875451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.875451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229406 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.002 local terms energy: -158.839450 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -571.638759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815185 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.028 local terms energy: -146.664630 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -576.553427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906430 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.005 local terms energy: -161.919260 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.067 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -555.394371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.251528 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.002 local terms energy: -153.328261 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -556.809917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090432 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.343 local terms energy: -146.665200 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -48.353 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -505.002212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.002212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.972728 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -142.700 Base-Backbone interact. energy: 0.785 local terms energy: -129.468485 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -531.396771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621571 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -147.204 Base-Backbone interact. energy: 1.775 local terms energy: -141.095392 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -47.036 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -438.693968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.693968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.759557 (E_RNA) where: Base-Base interactions energy: -324.997 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.326 local terms energy: -118.437242 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 5.066 (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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.392027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447787 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.296 local terms energy: -157.527330 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.527 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.569955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.569955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.098309 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.054 local terms energy: -172.501532 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -51.226 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -584.257293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436512 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.241 local terms energy: -161.818964 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -577.952863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243367 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.004 local terms energy: -150.925152 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -577.229057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426740 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.006 local terms energy: -151.815290 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -566.200829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.683307 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.000 local terms energy: -147.454210 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -557.074681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.074681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381884 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.454 local terms energy: -150.851958 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.025 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -509.987258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.987258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515664 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -143.573 Base-Backbone interact. energy: 0.569 local terms energy: -136.158487 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -536.783496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343232 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.090 local terms energy: -144.802788 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -43.105 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -447.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.001238 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.897 local terms energy: -115.719466 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.858816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983856 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.000 local terms energy: -159.052387 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -585.416673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721913 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.023 local terms energy: -160.077578 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -587.891549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220034 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.005 local terms energy: -158.302547 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -581.525152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.675448 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.001 local terms energy: -158.305348 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.039 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: 347 Temperature: 1.100000 Total energy: -587.097980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188146 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.001 local terms energy: -153.585553 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -50.513 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -559.449777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132234 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.007 local terms energy: -159.629888 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.604 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -556.372740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110847 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.592 local terms energy: -155.111996 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.228 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -539.696865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173789 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.005 local terms energy: -150.553478 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -510.702467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017026 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -152.359 Base-Backbone interact. energy: 0.956 local terms energy: -113.458346 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -450.845290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.745267 (E_RNA) where: Base-Base interactions energy: -342.794 where: short stacking energy: -129.483 Base-Backbone interact. energy: -1.735 local terms energy: -114.216389 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.622194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908871 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -177.894 Base-Backbone interact. energy: -0.289 local terms energy: -166.382432 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.896 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: 348 Temperature: 0.950000 Total energy: -581.881615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383372 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.503 local terms energy: -162.648022 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -588.088314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388366 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.013 local terms energy: -164.906052 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.203 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -575.392802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239540 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.003 local terms energy: -155.566974 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -581.062489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.062489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412159 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.020 local terms energy: -161.134002 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -565.588301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847657 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -155.801691 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -552.388864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.388864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558099 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.003 local terms energy: -139.653063 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -545.433598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.433598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812227 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.047 local terms energy: -139.874909 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.586 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -509.216544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797795 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -137.859 Base-Backbone interact. energy: 0.878 local terms energy: -137.663174 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -39.645 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -469.437911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167967 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -133.120 Base-Backbone interact. energy: 2.352 local terms energy: -119.159307 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -599.497616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.047651 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.002 local terms energy: -164.959947 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -52.438 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -595.053770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.092699 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.134881 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -579.976743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.976743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.281321 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.000 local terms energy: -152.617494 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -579.790567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.229922 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.123 local terms energy: -156.060836 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.471 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -571.715367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.935871 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.001 local terms energy: -162.616314 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.149 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -566.143534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493992 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.001 local terms energy: -152.388022 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -553.152347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.152347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437842 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.010 local terms energy: -143.567037 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -551.135676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.135676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696429 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.005 local terms energy: -148.918531 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.627 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -501.826385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712942 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -150.292 Base-Backbone interact. energy: 3.035 local terms energy: -114.192557 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -485.137448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.137448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279696 (E_RNA) where: Base-Base interactions energy: -358.688 where: short stacking energy: -134.041 Base-Backbone interact. energy: 2.280 local terms energy: -129.872367 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -36.945 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -598.920158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.920158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297094 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.002 local terms energy: -168.560675 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -590.634393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731339 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.003 local terms energy: -165.976849 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -583.115875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546534 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.001 local terms energy: -157.928817 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -46.382 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -574.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.753672 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.001 local terms energy: -143.112019 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -576.380954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781354 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -153.641885 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -564.330718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.330718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711172 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.003 local terms energy: -155.002390 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -553.873558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.873558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.180784 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.867 local terms energy: -144.348154 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -548.408895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117679 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.124 local terms energy: -145.409850 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -519.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977253 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -155.146 Base-Backbone interact. energy: 4.484 local terms energy: -132.058817 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -468.562409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415485 (E_RNA) where: Base-Base interactions energy: -354.567 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.423 local terms energy: -116.158653 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -598.389788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543469 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.004 local terms energy: -160.186754 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -590.461623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652183 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.003 local terms energy: -159.694913 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -585.189518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995852 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.587 local terms energy: -166.689747 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.655 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: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.629185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045167 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.002 local terms energy: -152.612057 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -573.811147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059046 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.005 local terms energy: -151.082841 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -560.595316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930582 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.001 local terms energy: -149.909292 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.097 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -561.979640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.979640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265983 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.005 local terms energy: -145.879840 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -48.004 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -554.475144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.475144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.124500 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.592 local terms energy: -143.437050 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -514.868077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.868077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830276 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -149.008 Base-Backbone interact. energy: 6.299 local terms energy: -138.538492 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -493.747984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.747984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093406 (E_RNA) where: Base-Base interactions energy: -358.567 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.412 local terms energy: -138.114353 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -597.429269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.658413 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -167.764718 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -590.637522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090452 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.123 local terms energy: -155.950797 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.123 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -581.334450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624278 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.122 local terms energy: -155.916279 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -578.750970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.750970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027219 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.002 local terms energy: -161.765149 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.431 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: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -569.245572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443101 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -147.939075 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -561.191485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.191485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996032 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.005 local terms energy: -149.494428 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -560.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079229 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.125 local terms energy: -156.379220 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -564.156988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412867 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.001 local terms energy: -146.578206 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -514.758219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.320909 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -144.508 Base-Backbone interact. energy: 0.834 local terms energy: -127.616999 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -42.275 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -464.461226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.461226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.794110 (E_RNA) where: Base-Base interactions energy: -345.672 where: short stacking energy: -127.576 Base-Backbone interact. energy: -0.565 local terms energy: -124.557183 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -598.928646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.928646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246314 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.001 local terms energy: -169.119699 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.109 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: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -589.822882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036359 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.002 local terms energy: -157.069886 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.247 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -576.664932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003311 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.019 local terms energy: -155.760599 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -47.494 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -577.624393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962376 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.578 local terms energy: -161.466583 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.869 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -572.881724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190227 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.002 local terms energy: -150.913630 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -563.939997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433306 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.002 local terms energy: -157.405649 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -561.291644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.796056 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.001 local terms energy: -155.443561 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -539.568819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.568819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423050 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -161.452 Base-Backbone interact. energy: 0.112 local terms energy: -133.466660 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -517.467164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.467164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.236471 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -147.022 Base-Backbone interact. energy: 1.998 local terms energy: -127.444076 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -472.179799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.179799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.637221 (E_RNA) where: Base-Base interactions energy: -351.604 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.115 local terms energy: -124.917695 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.457 (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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.502540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.502540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725429 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -165.137166 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.670 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: 354 Temperature: 0.950000 Total energy: -592.891450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608818 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.004 local terms energy: -166.368381 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.359928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077785 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.002 local terms energy: -155.463695 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.740 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -579.936835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381341 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.171 local terms energy: -158.535307 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -565.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386272 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.417 local terms energy: -156.866644 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -563.851966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.851966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.161248 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.279 local terms energy: -149.126244 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -558.708986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043580 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.003 local terms energy: -153.844247 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.455 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -534.380299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.743379 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.026 local terms energy: -137.983214 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -497.650934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278798 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -139.374 Base-Backbone interact. energy: 0.136 local terms energy: -129.516852 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -451.209449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.209449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371743 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -127.884 Base-Backbone interact. energy: 3.227 local terms energy: -103.035524 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 4.162 (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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.477689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.554945 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.042 local terms energy: -161.201188 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -50.294 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -592.394930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618198 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -157.247617 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.458040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607693 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.041 local terms energy: -154.830942 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.396 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -572.767052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011323 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.022 local terms energy: -154.463349 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -576.242375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.242375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673151 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.963512 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.744 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -567.265040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046122 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.000 local terms energy: -161.166787 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -561.620434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248065 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.001 local terms energy: -152.978694 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -542.537332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.537332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044716 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.005 local terms energy: -129.708361 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -504.388222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.388222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309800 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.164 local terms energy: -136.776456 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -38.572 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -451.229897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.229897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.386866 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.055 local terms energy: -127.555014 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -593.620907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742075 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.000 local terms energy: -166.926241 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -597.742879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084207 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.002 local terms energy: -166.136279 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -584.248956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.248956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860044 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.026 local terms energy: -155.815682 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -574.185282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536268 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.001 local terms energy: -155.992730 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -564.279338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904421 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.001 local terms energy: -150.356046 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.409 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -563.321094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.683511 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.168 local terms energy: -151.159305 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.782 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -555.835699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176948 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.009 local terms energy: -154.344494 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -545.999638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122451 (E_RNA) where: Base-Base interactions energy: -406.062 where: short stacking energy: -153.068 Base-Backbone interact. energy: 0.448 local terms energy: -141.250155 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -517.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971364 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -145.214 Base-Backbone interact. energy: 0.970 local terms energy: -126.805463 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -40.103 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -451.043939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.043939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649947 (E_RNA) where: Base-Base interactions energy: -323.654 where: short stacking energy: -123.965 Base-Backbone interact. energy: -1.260 local terms energy: -127.735894 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -598.081570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400728 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.156 local terms energy: -168.376144 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.537 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -592.238062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.238062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.420252 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.060 local terms energy: -166.524003 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -51.137 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -575.644700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986495 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.002 local terms energy: -155.035578 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -579.090732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751268 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.003 local terms energy: -156.275299 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.113 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -575.414198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855849 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.002 local terms energy: -156.270098 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -560.059627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678184 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.014 local terms energy: -146.038159 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.475 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -566.387147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.387147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586260 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.000 local terms energy: -160.706999 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -532.415414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.415414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.928694 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.622 local terms energy: -131.468267 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -500.416223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.416223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.138258 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -141.565 Base-Backbone interact. energy: 4.572 local terms energy: -129.019721 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -448.913137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.913137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.073066 (E_RNA) where: Base-Base interactions energy: -334.047 where: short stacking energy: -124.953 Base-Backbone interact. energy: -1.376 local terms energy: -114.649269 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -32.924 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.548365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702791 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.000 local terms energy: -166.505671 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -592.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333020 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.001 local terms energy: -159.174785 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.188 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -580.854262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367137 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.000 local terms energy: -157.645911 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -569.232923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662556 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.013 local terms energy: -149.408896 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.442 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.572860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690794 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.288 local terms energy: -149.501416 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -568.827934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.073424 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.001 local terms energy: -143.369437 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -536.408995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.408995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781162 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.002 local terms energy: -134.175922 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -46.611 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -545.566763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.566763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103911 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.015 local terms energy: -143.276766 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -45.844 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -501.080346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.080346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427326 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -138.603 Base-Backbone interact. energy: 1.675 local terms energy: -121.717997 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -39.391 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -479.501936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.501936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.315208 (E_RNA) where: Base-Base interactions energy: -360.809 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.383 local terms energy: -119.123046 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -37.195 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -598.406005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664012 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -167.919286 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -592.188166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356432 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.001 local terms energy: -164.367138 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.433 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -587.220575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539196 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.003 local terms energy: -161.200856 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -574.923637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364106 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.043 local terms energy: -140.193753 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -51.213 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: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -571.720536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444564 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.002 local terms energy: -156.070973 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -550.690612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250202 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.645 local terms energy: -136.085937 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -46.931 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -555.568239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718447 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.005 local terms energy: -141.469280 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -48.055 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -524.495119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.495119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.947438 (E_RNA) where: Base-Base interactions energy: -394.734 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.008 local terms energy: -130.205138 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -41.355 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -537.186670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.719808 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.008 local terms energy: -133.308856 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -445.141826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.141826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.161556 (E_RNA) where: Base-Base interactions energy: -339.692 where: short stacking energy: -125.654 Base-Backbone interact. energy: 2.459 local terms energy: -115.928634 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -600.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.131315 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -169.197112 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.521 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -584.659419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.856473 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -150.491035 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -583.626734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.626734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982237 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.415 local terms energy: -161.440428 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -573.725414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.725414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117090 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.043 local terms energy: -145.436831 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.506 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -567.200971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.396559 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.001 local terms energy: -145.112902 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -48.671 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -557.534929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997904 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.079 local terms energy: -144.991337 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -49.796 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -556.008498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680502 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.009 local terms energy: -148.827688 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -521.094530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.585317 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -142.726 Base-Backbone interact. energy: 1.703 local terms energy: -126.339851 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -41.305 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: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -455.470696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.470696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.869741 (E_RNA) where: Base-Base interactions energy: -347.621 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.207 local terms energy: -109.041511 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 1.399 (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: 360 Temperature: 1.350000 Total energy: -538.639863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.639863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905558 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.007 local terms energy: -134.859969 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -596.217473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330143 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.067 local terms energy: -162.819507 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.272 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -592.964757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224207 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.519 local terms energy: -162.519320 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.622 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -584.251195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445894 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -157.256044 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -579.579848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063452 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.001 local terms energy: -157.407485 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.736 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -580.209861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394509 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.003 local terms energy: -149.068531 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.357 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -569.103473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395933 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.008 local terms energy: -153.887029 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.878 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -559.991350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.382196 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -160.081 Base-Backbone interact. energy: 0.742 local terms energy: -143.782997 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -525.324735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.324735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629680 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -144.850 Base-Backbone interact. energy: 3.874 local terms energy: -130.761567 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -43.045 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -457.603281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.603281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.552863 (E_RNA) where: Base-Base interactions energy: -343.512 where: short stacking energy: -126.218 Base-Backbone interact. energy: 0.220 local terms energy: -119.260239 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -538.735115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.735115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.244982 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.003 local terms energy: -149.478164 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -603.084709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301777 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.002 local terms energy: -164.835841 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -583.842594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052387 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.002 local terms energy: -151.469280 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -587.990077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.990077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217238 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -158.588 Base-Backbone interact. energy: 0.629 local terms energy: -164.663348 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.304 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -574.606922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.710989 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.001 local terms energy: -151.646554 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -572.793130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977845 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.170 local terms energy: -148.171383 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.453 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -577.165203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621289 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.602 local terms energy: -151.864227 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -572.036517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.036517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420079 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.002 local terms energy: -150.574708 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -519.863296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.863296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.186167 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -141.074 Base-Backbone interact. energy: 1.117 local terms energy: -130.632513 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.430 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -553.071243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.071243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.681823 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.002 local terms energy: -143.367688 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.422 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: 362 Temperature: 1.350000 Total energy: -459.144546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.144546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.923282 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.157 local terms energy: -119.018912 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -605.198637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487338 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.002 local terms energy: -168.533169 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -596.421390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611044 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.415 local terms energy: -159.116716 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -581.935676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.935676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193674 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.003 local terms energy: -161.612573 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.782 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -573.853447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557038 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.119 local terms energy: -153.256793 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.451 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -580.166979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250821 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.002 local terms energy: -159.787385 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -46.775 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -558.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513277 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -165.280 Base-Backbone interact. energy: 0.687 local terms energy: -145.863734 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -565.034899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.228888 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.131 local terms energy: -154.778763 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -575.169250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287063 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.001 local terms energy: -157.881733 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.662 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -522.843856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.399206 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.047 local terms energy: -133.341029 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -41.605 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -449.540076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.540076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.188159 (E_RNA) where: Base-Base interactions energy: -337.342 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.276 local terms energy: -115.570320 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.266177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.266177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.781826 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.041 local terms energy: -164.115441 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -52.588 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: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -585.402092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577430 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.008 local terms energy: -160.870054 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -576.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475748 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.012 local terms energy: -153.677276 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -50.186 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -573.566318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097038 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.005 local terms energy: -147.109165 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -576.564338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783236 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.027 local terms energy: -152.146999 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -567.675649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926144 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.002 local terms energy: -152.103028 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.338 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: 364 Temperature: 1.200000 Total energy: -565.088351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481888 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.005 local terms energy: -155.327179 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.499 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -558.685266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052895 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -156.267 Base-Backbone interact. energy: 0.834 local terms energy: -151.869573 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -519.937952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.320284 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.204 local terms energy: -128.057914 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -433.503536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.503536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.675297 (E_RNA) where: Base-Base interactions energy: -316.318 where: short stacking energy: -110.953 Base-Backbone interact. energy: -1.060 local terms energy: -126.297150 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 10.172 (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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.535658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675679 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.197 local terms energy: -170.569730 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -587.249472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858580 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.002 local terms energy: -150.894766 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.729 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -586.587676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692415 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.480 local terms energy: -152.818419 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.976 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.973032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262397 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.003 local terms energy: -162.797662 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -563.641347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971232 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.597 local terms energy: -151.670220 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.204 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -567.734440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.734440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092572 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.004 local terms energy: -155.704710 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -549.644411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.644411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.179701 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.001 local terms energy: -148.699406 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -45.751 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -559.040924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389855 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.011 local terms energy: -150.061962 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.736 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: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -517.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398327 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.336 local terms energy: -134.782571 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -450.080487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.080487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.315106 (E_RNA) where: Base-Base interactions energy: -335.099 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.317 local terms energy: -115.899393 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -601.484362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.783075 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.002 local terms energy: -163.407131 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.694 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -589.135291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395399 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.001 local terms energy: -157.985891 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -585.337170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734098 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.001 local terms energy: -160.417187 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -573.215482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.414902 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.002 local terms energy: -155.262965 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.674008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276255 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.001 local terms energy: -163.012925 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -565.308762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413388 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.002 local terms energy: -147.262914 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.519 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -562.163714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.163714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571901 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -162.070 Base-Backbone interact. energy: 0.188 local terms energy: -150.852233 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -548.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612581 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.003 local terms energy: -143.017469 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -518.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.099683 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.190 local terms energy: -132.878160 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -464.657483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.657483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.013762 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -132.548 Base-Backbone interact. energy: -0.561 local terms energy: -112.462443 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -596.966570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119778 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.242 local terms energy: -164.987830 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.324 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -588.087394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247129 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.209391 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -52.437 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -579.204268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660084 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.122 local terms energy: -159.698478 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -583.512225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861190 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.012 local terms energy: -161.670360 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.373 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -570.797465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367228 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.283 local terms energy: -152.572513 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -52.254 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -565.271674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803184 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -161.511 Base-Backbone interact. energy: 0.273 local terms energy: -155.157153 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -559.283040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.283040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792687 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.334 local terms energy: -150.821596 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.964 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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -520.395755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.395755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.688001 (E_RNA) where: Base-Base interactions energy: -399.713 where: short stacking energy: -146.952 Base-Backbone interact. energy: 0.720 local terms energy: -121.695004 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -550.839662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.114426 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.004 local terms energy: -145.243637 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.074 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -469.804346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.804346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571039 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -137.872 Base-Backbone interact. energy: 0.110 local terms energy: -116.363945 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -589.469778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801992 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.004 local terms energy: -165.633630 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -588.429126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755278 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.018 local terms energy: -156.682330 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.360 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: 368 Temperature: 1.000000 Total energy: -588.824057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952952 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.454 local terms energy: -159.341113 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -50.816 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -571.601577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800633 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.533 local terms energy: -149.068246 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -578.520407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974772 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.217 local terms energy: -154.176708 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -560.715038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.715038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674693 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.143 local terms energy: -146.102074 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -564.689030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849410 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -163.048 Base-Backbone interact. energy: 0.822 local terms energy: -147.721450 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -498.499697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.499697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152212 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -138.283 Base-Backbone interact. energy: 4.121 local terms energy: -134.774449 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -544.586001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.586001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007811 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.002 local terms energy: -146.394237 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -466.562289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.562289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188309 (E_RNA) where: Base-Base interactions energy: -337.147 where: short stacking energy: -128.156 Base-Backbone interact. energy: -1.170 local terms energy: -130.870880 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -587.395549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578441 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.371355 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.075 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.860780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033652 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.014 local terms energy: -169.526235 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -51.017 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -586.864954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216952 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.001 local terms energy: -161.688645 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -586.991378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702187 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.292 local terms energy: -153.570004 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -575.247525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812817 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.001 local terms energy: -157.588888 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.826 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -565.815196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047882 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.020 local terms energy: -147.882841 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.830 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -558.897352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.897352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.151562 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.156 local terms energy: -144.501043 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -543.982601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.506814 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.001 local terms energy: -139.407037 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -46.315 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: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -505.597207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.597207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944455 (E_RNA) where: Base-Base interactions energy: -372.389 where: short stacking energy: -136.663 Base-Backbone interact. energy: 6.519 local terms energy: -140.420346 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -462.355581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.355581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.437341 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -117.193 Base-Backbone interact. energy: 0.411 local terms energy: -134.165049 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -590.456221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935746 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.069 local terms energy: -167.566997 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -588.587162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.587162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987609 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -164.755327 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.261071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311212 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -170.078 Base-Backbone interact. energy: 0.492 local terms energy: -160.521149 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.101 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -579.824435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099395 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.001 local terms energy: -154.132372 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -50.306 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -575.217980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315628 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -146.172281 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -50.512 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -560.451714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.870386 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.002 local terms energy: -151.241131 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -561.834668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.981554 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.239 local terms energy: -149.563006 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -49.506 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -547.337276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784415 (E_RNA) where: Base-Base interactions energy: -401.650 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.281 local terms energy: -145.854053 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.817 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -492.240655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.568686 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -135.309 Base-Backbone interact. energy: 0.856 local terms energy: -124.172381 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 1.328 (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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -465.464470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.464470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.608641 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -137.014 Base-Backbone interact. energy: 3.146 local terms energy: -118.692740 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -604.792104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038884 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.212 local terms energy: -174.190027 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -596.435514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729924 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.124 local terms energy: -160.096994 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.715 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -583.932364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093986 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.001 local terms energy: -157.623828 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -572.041911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551461 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.588 local terms energy: -150.876476 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -577.691876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.691876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921026 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.006 local terms energy: -158.581736 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.884 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: 371 Temperature: 1.150000 Total energy: -557.859746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058012 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.003 local terms energy: -147.750550 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -558.816397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205541 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.855 local terms energy: -156.699305 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -546.869844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.869844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100030 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.005 local terms energy: -134.911917 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -477.541648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.398420 (E_RNA) where: Base-Base interactions energy: -348.890 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.101 local terms energy: -131.406882 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -456.338676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.338676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492170 (E_RNA) where: Base-Base interactions energy: -339.308 where: short stacking energy: -124.717 Base-Backbone interact. energy: 0.425 local terms energy: -120.608766 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -600.775471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167674 (E_RNA) where: Base-Base interactions energy: -442.497 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.002 local terms energy: -158.668443 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -589.276758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591299 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.439 local terms energy: -168.179112 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.732117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804433 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.018 local terms energy: -157.039177 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.411 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -579.999128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.132454 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.006 local terms energy: -145.775212 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.711 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -576.070780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.271874 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.161 local terms energy: -157.311887 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.163 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -564.935737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330105 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.054 local terms energy: -145.266672 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.536 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: 372 Temperature: 1.200000 Total energy: -567.614076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.614076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918056 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.002 local terms energy: -140.320125 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.797 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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -553.521064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833452 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -158.042 Base-Backbone interact. energy: 0.167 local terms energy: -141.879468 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -457.596929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.596929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541065 (E_RNA) where: Base-Base interactions energy: -329.298 where: short stacking energy: -114.624 Base-Backbone interact. energy: 2.511 local terms energy: -135.753380 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -443.105321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.105321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.934865 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -122.039 Base-Backbone interact. energy: 0.823 local terms energy: -127.066947 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.700590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783816 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.000 local terms energy: -167.879203 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -50.427 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -591.957869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283984 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.002 local terms energy: -162.869090 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.739 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: 373 Temperature: 1.000000 Total energy: -588.572244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.890594 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -155.752054 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.157 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -591.960136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200444 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.289 local terms energy: -165.867281 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.394 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -572.421591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882796 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.001 local terms energy: -153.467689 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -568.392316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459228 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.644 local terms energy: -145.351796 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.067 (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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -564.093031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503667 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.239 local terms energy: -154.648209 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.102 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: 373 Temperature: 1.250000 Total energy: -552.172956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047192 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.016 local terms energy: -152.034893 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -456.621874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.621874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.266606 (E_RNA) where: Base-Base interactions energy: -345.657 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.676 local terms energy: -111.933718 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -464.184688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.184688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.844963 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -128.828 Base-Backbone interact. energy: 2.875 local terms energy: -118.335541 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 4.660 (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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -605.284188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.284188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570393 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.001 local terms energy: -170.814146 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -598.466641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.880190 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.003 local terms energy: -161.554372 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.824 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -581.963135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160977 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.005 local terms energy: -157.594989 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.189 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: 374 Temperature: 1.050000 Total energy: -578.452163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005036 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.000 local terms energy: -156.234397 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -576.528904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.143517 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.016 local terms energy: -154.317017 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -52.024 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.768884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918823 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.002 local terms energy: -140.683930 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -555.353273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626602 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.010 local terms energy: -137.049986 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -553.899093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195840 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.156 local terms energy: -141.642408 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -46.729 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -471.718498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.718498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.088944 (E_RNA) where: Base-Base interactions energy: -351.747 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.059 local terms energy: -125.283117 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -471.144233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.144233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.927022 (E_RNA) where: Base-Base interactions energy: -350.821 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.557 local terms energy: -120.549212 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -37.270 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -610.643131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.643131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.072527 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -177.884 Base-Backbone interact. energy: -0.280 local terms energy: -165.154466 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -598.265470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432846 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.001 local terms energy: -168.700803 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -583.406081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681017 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.005 local terms energy: -149.971271 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -585.678500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.798819 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.168 local terms energy: -162.568214 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -564.296339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.296339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717985 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.002 local terms energy: -147.668575 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.061 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -568.986763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.473606 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.000 local terms energy: -152.130447 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.860356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464067 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.042 local terms energy: -149.019236 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -50.237 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -561.816971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.343233 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.002 local terms energy: -145.388295 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -488.013401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.436698 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -137.707 Base-Backbone interact. energy: 0.620 local terms energy: -131.204606 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.423 (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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -471.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.229050 (E_RNA) where: Base-Base interactions energy: -348.536 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.210 local terms energy: -125.482462 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -594.279379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.369571 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.280 local terms energy: -156.260928 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -594.927996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027038 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.000 local terms energy: -160.795482 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.354 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: 376 Temperature: 1.000000 Total energy: -587.315173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649112 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.000 local terms energy: -158.790727 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -568.927592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566599 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.002 local terms energy: -150.321938 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -573.476689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613947 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.002 local terms energy: -154.058339 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -562.027610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357077 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.003 local terms energy: -142.605939 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -547.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135954 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -150.176 Base-Backbone interact. energy: 0.459 local terms energy: -153.601708 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -555.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476891 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.023 local terms energy: -147.045369 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -50.805 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -546.100074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583210 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.022 local terms energy: -135.853486 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -478.541245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.541245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307306 (E_RNA) where: Base-Base interactions energy: -352.805 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.806 local terms energy: -127.695405 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -588.528111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.695419 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.008 local terms energy: -153.236400 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.202503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497956 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.002 local terms energy: -169.445865 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -587.540910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916716 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -154.951898 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -572.484334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614769 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.024 local terms energy: -147.762730 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -589.021643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334684 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.130 local terms energy: -166.192092 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.230 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -562.581509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680867 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -152.344326 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -560.612493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956525 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.042 local terms energy: -157.657033 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.226 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -549.360057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.360057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.678735 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.009 local terms energy: -154.359717 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.280 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -537.026506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.026506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975312 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.005 local terms energy: -132.664516 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -47.305 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -469.211015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.211015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.199026 (E_RNA) where: Base-Base interactions energy: -345.330 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.470 local terms energy: -126.399124 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -35.283 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -599.585651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.585651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820915 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.001 local terms energy: -169.780110 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.789 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -589.681319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888880 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -161.088935 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.621 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: 378 Temperature: 1.000000 Total energy: -579.668396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.958488 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.002 local terms energy: -152.993513 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -49.657 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -578.609091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424709 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.243 local terms energy: -153.842283 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.064957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360730 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.276268 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -563.442457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608869 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.001 local terms energy: -147.784211 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -562.390046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855742 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.002 local terms energy: -151.307620 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -541.901806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.660182 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.002 local terms energy: -139.005253 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -539.363474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.363474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.222193 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.003 local terms energy: -147.311992 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -461.967087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.967087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.525295 (E_RNA) where: Base-Base interactions energy: -344.768 where: short stacking energy: -129.086 Base-Backbone interact. energy: 0.009 local terms energy: -123.766646 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -596.218799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.218799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371413 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.575 local terms energy: -156.847797 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.177 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -600.385504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431365 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.018 local terms energy: -165.038337 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.428 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -582.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642706 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.478 local terms energy: -162.180702 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -577.323374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045237 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.590 local terms energy: -149.001660 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -568.755364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.065819 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.008 local terms energy: -149.876282 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -557.618171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348873 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.042 local terms energy: -146.088181 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -567.538022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687237 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.003 local terms energy: -158.417355 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.847 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -553.049637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.882147 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.004 local terms energy: -138.670681 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -547.196102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810861 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.006 local terms energy: -146.299091 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -456.147798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.147798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618463 (E_RNA) where: Base-Base interactions energy: -341.150 where: short stacking energy: -137.004 Base-Backbone interact. energy: 0.094 local terms energy: -122.562364 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -593.834167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207078 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.250 local terms energy: -164.407310 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.373 (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: 380 Temperature: 0.950000 Total energy: -590.741553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177513 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.002 local terms energy: -162.563751 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.600 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -577.228193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772141 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.001 local terms energy: -153.179580 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -574.494511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841175 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.044 local terms energy: -162.043604 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -564.815869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179243 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.242 local terms energy: -143.888703 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -555.753550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443369 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.361 local terms energy: -157.952364 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -557.084233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596882 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.713 local terms energy: -154.311264 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.647 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -546.473024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.722160 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.022 local terms energy: -128.098797 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -551.020879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205606 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -151.358 Base-Backbone interact. energy: 0.434 local terms energy: -149.667646 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.031 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -438.655972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.655972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.209732 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.456 local terms energy: -118.639008 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -606.256173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.256173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329965 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.002 local terms energy: -160.379711 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.989 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -596.104028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633408 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.002 local terms energy: -166.443350 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -586.265367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498562 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.041 local terms energy: -158.285223 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -580.772857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134731 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -160.978881 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.343 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -565.328861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.697511 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.164 local terms energy: -150.763146 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.832 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -561.261738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.529309 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -142.701598 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -45.565 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -565.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280058 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.576 local terms energy: -147.839256 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -556.836206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.836206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.331977 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.001 local terms energy: -151.398585 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -537.478118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.478118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.184330 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.295 local terms energy: -138.862771 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -482.599350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.599350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.523482 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -136.140 Base-Backbone interact. energy: 2.519 local terms energy: -118.486736 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -597.611861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.611861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783389 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.002 local terms energy: -163.556873 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -589.777359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237732 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.002 local terms energy: -167.556409 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.842 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: 382 Temperature: 1.000000 Total energy: -591.117814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230291 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.571 local terms energy: -154.992537 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.386 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -585.720165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999103 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.008 local terms energy: -162.198326 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.056 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -573.954840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169516 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.001 local terms energy: -152.055264 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -567.413106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729357 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.065 local terms energy: -150.544753 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -570.599162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.599162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827151 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.001 local terms energy: -159.507353 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -553.663227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843391 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.001 local terms energy: -148.662807 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -540.202363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.432474 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.002 local terms energy: -146.249110 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -45.651 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -483.052847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.052847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408585 (E_RNA) where: Base-Base interactions energy: -350.877 where: short stacking energy: -129.877 Base-Backbone interact. energy: -0.391 local terms energy: -139.140493 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -598.954639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011775 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.009 local terms energy: -173.593526 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.441 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -583.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101595 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.811 local terms energy: -166.286548 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -587.119432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433782 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.138 local terms energy: -152.604870 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.360 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -585.837466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.837466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113732 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.006 local terms energy: -164.654095 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.490 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -576.067235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272234 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.122 local terms energy: -156.777407 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.910 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -572.652558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856625 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.243 local terms energy: -156.406105 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.204 (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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -569.826399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404284 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.007 local terms energy: -155.342574 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -553.350575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509697 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.007 local terms energy: -156.832549 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.046 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -545.896413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.896413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450282 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.241 local terms energy: -144.936798 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -490.129823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.129823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590573 (E_RNA) where: Base-Base interactions energy: -357.073 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.334 local terms energy: -136.183296 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 3.461 (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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -590.715777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934623 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.002 local terms energy: -162.395917 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -50.688 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -596.675839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955603 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.126 local terms energy: -161.055276 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -578.040454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197605 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.008 local terms energy: -159.811855 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.079 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -587.070889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.070889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429909 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.002 local terms energy: -160.137488 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.858 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -574.691890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132055 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.025 local terms energy: -159.896787 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -569.287840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.909732 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.041 local terms energy: -155.737634 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -555.050223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620109 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.003 local terms energy: -140.792522 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.438 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -546.217186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.217186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.694325 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.014 local terms energy: -132.412035 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -552.168307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.168307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647031 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.025 local terms energy: -139.970050 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.346 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -479.889025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.889025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737332 (E_RNA) where: Base-Base interactions energy: -368.755 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.327 local terms energy: -115.655368 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -588.423836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.423836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700591 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -155.901979 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.761 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -591.007769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.007769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133516 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -155.083260 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -50.287 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: 385 Temperature: 1.000000 Total energy: -583.747158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955333 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.024 local terms energy: -160.247946 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.009512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631287 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.160 local terms energy: -160.946086 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.171 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -585.942190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237754 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.002 local terms energy: -161.004798 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -565.756880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238121 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.332 local terms energy: -150.053350 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -557.851712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068544 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.000 local terms energy: -145.454601 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -46.412 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -559.420634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.041356 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.001 local terms energy: -152.881170 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -524.370268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.370268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.826824 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.053 local terms energy: -138.544265 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -43.126 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -485.032864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.032864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713935 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.568 local terms energy: -133.364612 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -596.396176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659772 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.004 local terms energy: -165.465146 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.966 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: 386 Temperature: 0.950000 Total energy: -591.066779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205616 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.008 local terms energy: -163.241503 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.168977 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.001 local terms energy: -155.699190 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -580.578159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086066 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.003 local terms energy: -162.116218 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.039158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439087 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.001 local terms energy: -155.778125 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -567.101102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.101102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590960 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.008 local terms energy: -145.085905 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -49.225 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: 386 Temperature: 1.200000 Total energy: -562.135061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.600715 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -163.879 Base-Backbone interact. energy: 0.027 local terms energy: -147.217456 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -545.221205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.513293 (E_RNA) where: Base-Base interactions energy: -404.851 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.016 local terms energy: -140.646914 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -512.337659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.337659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.853575 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -144.992 Base-Backbone interact. energy: 0.239 local terms energy: -135.097371 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -493.328516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.328516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.321571 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -127.621 Base-Backbone interact. energy: 1.432 local terms energy: -138.600520 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 2.993 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -599.029732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226224 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -167.208597 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -592.821533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921618 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.002 local terms energy: -162.936822 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -591.991337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196873 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -167.466 Base-Backbone interact. energy: 0.476 local terms energy: -160.039542 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -49.609 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -584.584714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.584714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939250 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.043 local terms energy: -154.507959 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.673 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: 387 Temperature: 1.100000 Total energy: -572.443015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746883 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.016 local terms energy: -140.383300 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.280 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -554.752804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919734 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.045 local terms energy: -153.160493 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -562.714868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.714868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.227616 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.000 local terms energy: -147.777351 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.508 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -533.122299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.122299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.711653 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.001 local terms energy: -133.283670 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -555.466962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.791671 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.005 local terms energy: -141.819297 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -49.833 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -480.047044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.047044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.532403 (E_RNA) where: Base-Base interactions energy: -351.907 where: short stacking energy: -129.834 Base-Backbone interact. energy: -1.145 local terms energy: -128.480955 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -596.545989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830108 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.242 local terms energy: -158.258137 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -598.127992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212215 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -167.837617 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -580.438601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581502 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.122 local terms energy: -150.074073 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.726 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -586.251124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867152 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.243 local terms energy: -157.620737 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -569.088520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.088520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205220 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.021 local terms energy: -153.869438 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -553.642158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034881 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.017 local terms energy: -143.465923 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -48.847 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -568.022727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478669 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.006 local terms energy: -153.122097 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.824 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -546.991170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.991170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837874 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.002 local terms energy: -146.720346 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -556.415041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767637 (E_RNA) where: Base-Base interactions energy: -400.746 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.001 local terms energy: -156.021240 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.685 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -483.729917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.729917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.962431 (E_RNA) where: Base-Base interactions energy: -351.760 where: short stacking energy: -127.361 Base-Backbone interact. energy: -2.035 local terms energy: -133.167587 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -592.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231283 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.001 local terms energy: -165.535066 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -586.569093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674251 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.013 local terms energy: -167.443104 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -582.013307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103581 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.239 local terms energy: -157.495034 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -568.002538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892012 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.001 local terms energy: -156.065222 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -565.638759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746712 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.002 local terms energy: -146.553393 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -570.145751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.145751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501091 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.240 local terms energy: -151.460371 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -545.001126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463740 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.480 local terms energy: -132.795781 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -552.409134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.409134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076764 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.041 local terms energy: -143.840100 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -544.115932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845830 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.011 local terms energy: -142.291003 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -498.270616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.270616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.654176 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -141.398 Base-Backbone interact. energy: 0.342 local terms energy: -116.269316 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -598.306502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528174 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.001 local terms energy: -158.299847 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.894 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -587.628584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882372 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.075 local terms energy: -151.557504 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -582.905668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185836 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.003 local terms energy: -157.241358 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -578.057094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295661 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.002 local terms energy: -159.325478 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -575.606493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.753041 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.332 local terms energy: -149.508511 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.152 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -566.633672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936995 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.162 local terms energy: -146.780833 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -563.893296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144822 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.003 local terms energy: -146.977917 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -533.599282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375364 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.236 local terms energy: -136.239732 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -43.598 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -548.724070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085610 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.025 local terms energy: -144.796200 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -475.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464157 (E_RNA) where: Base-Base interactions energy: -357.330 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.589 local terms energy: -121.544549 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -596.184614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.184614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519096 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.239 local terms energy: -164.999906 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -594.364198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609108 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.001 local terms energy: -162.267648 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -582.303631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541285 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.002 local terms energy: -148.251313 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -577.455305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.455305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831585 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.005 local terms energy: -161.236659 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -50.334 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: 391 Temperature: 1.100000 Total energy: -576.925762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292346 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.004 local terms energy: -153.628667 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -555.019015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.069331 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.001 local terms energy: -142.014263 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -46.812 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -550.936339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.697567 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.043 local terms energy: -142.969747 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -48.376 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -552.605322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952347 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.002 local terms energy: -149.770640 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -524.878374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.878374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.970637 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.108 local terms energy: -129.710428 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -501.217464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.217464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.097680 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.506 local terms energy: -131.529552 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -606.757066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.757066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951651 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.279 local terms energy: -173.847472 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -591.366351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651921 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.001 local terms energy: -162.023223 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.588 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -580.458303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018086 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.000 local terms energy: -152.389991 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -580.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036552 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -166.053 Base-Backbone interact. energy: 0.659 local terms energy: -160.858911 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -571.449614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.449614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519492 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.043 local terms energy: -153.861457 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -557.670596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.907299 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.001 local terms energy: -146.050032 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.201 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -562.801948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080653 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.003 local terms energy: -153.418269 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -553.541798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.541798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359662 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.462 local terms energy: -150.760305 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.755 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -508.795785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.795785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.929349 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.342 local terms energy: -139.920663 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -516.199048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.866659 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.083 local terms energy: -132.717917 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -597.435423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452524 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.004 local terms energy: -160.609882 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -590.320129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476359 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.002 local terms energy: -165.325906 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.588 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -587.030555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256743 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -167.479361 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -571.558840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634039 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.239 local terms energy: -151.746164 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -578.383519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452041 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.125 local terms energy: -150.604156 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.978 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -571.346008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848488 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -150.974898 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -550.596075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442939 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -154.714 Base-Backbone interact. energy: 0.137 local terms energy: -149.177942 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -563.854575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.854575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169170 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.725 local terms energy: -160.785365 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -489.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253270 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -134.333 Base-Backbone interact. energy: 0.278 local terms energy: -128.348380 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -529.093877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.093877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812566 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.727 local terms energy: -118.558056 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -46.068 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -598.117283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292103 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.001 local terms energy: -168.258964 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -588.561429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984034 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.157 local terms energy: -162.545545 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -575.681737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.189612 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.041 local terms energy: -151.533233 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -596.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133359 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.123 local terms energy: -163.056727 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -572.277962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858090 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.003 local terms energy: -146.820647 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -562.252613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518686 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.116 local terms energy: -142.780187 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.013 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -569.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869965 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -152.813899 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -546.109569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.109569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.728294 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.000 local terms energy: -141.572391 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -549.160417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059620 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.011 local terms energy: -147.986950 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -485.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396662 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.605 local terms energy: -120.993480 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 4.150 (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: 395 Temperature: 0.900000 Total energy: -601.782348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954620 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.044 local terms energy: -166.566985 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -591.087340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285528 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.587 local terms energy: -159.615143 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.925 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -581.486109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.486109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614729 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -160.160242 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.558 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: 395 Temperature: 1.050000 Total energy: -582.676923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026925 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.000 local terms energy: -151.854264 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -574.467221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692965 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.001 local terms energy: -166.067670 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -573.903559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.903559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000820 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -165.779 Base-Backbone interact. energy: 0.354 local terms energy: -154.236570 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.628 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -552.871821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715934 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.515 local terms energy: -144.414184 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -537.624247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.624247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.190999 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.256 local terms energy: -126.738240 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -525.492417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997523 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.448 local terms energy: -136.379828 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -484.841634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.841634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.676531 (E_RNA) where: Base-Base interactions energy: -359.114 where: short stacking energy: -131.712 Base-Backbone interact. energy: -0.261 local terms energy: -126.301650 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -591.986571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230561 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.003 local terms energy: -159.568459 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -590.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.099984 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.005 local terms energy: -156.682450 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -588.787515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020007 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.002 local terms energy: -159.703950 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -579.190922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463401 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.002 local terms energy: -156.148435 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.444 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: 396 Temperature: 1.100000 Total energy: -563.794965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.185771 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.500 local terms energy: -144.037874 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -47.615 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -565.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.039988 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.001 local terms energy: -153.495506 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -546.178641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.148991 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.003 local terms energy: -134.632446 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -545.318728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481395 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.006 local terms energy: -142.723310 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -507.101139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.101139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.540777 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -131.867 Base-Backbone interact. energy: 1.107 local terms energy: -138.953182 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -530.866159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.412694 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.027 local terms energy: -144.116974 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -591.943260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243282 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.945235 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -588.085644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.085644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163384 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.736304 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -578.656873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.656873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050447 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.294 local terms energy: -158.406939 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -576.585964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087949 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.239 local terms energy: -144.764536 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -564.781973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200221 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.005 local terms energy: -148.432652 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.103 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -561.240668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.832562 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.001 local terms energy: -148.772781 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -553.636727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977381 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.026 local terms energy: -150.268365 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -554.902652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.902652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.118849 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.122 local terms energy: -155.972856 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -485.090748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.090748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014006 (E_RNA) where: Base-Base interactions energy: -348.385 where: short stacking energy: -123.444 Base-Backbone interact. energy: -1.141 local terms energy: -136.488302 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -529.757676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050955 (E_RNA) where: Base-Base interactions energy: -386.957 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.069 local terms energy: -143.024687 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -47.082 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -587.922368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091895 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.003 local terms energy: -161.654858 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -592.936208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064490 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.243 local terms energy: -171.230515 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -575.636814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.636814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879560 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.044 local terms energy: -146.180219 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.990 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -581.447421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723636 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.002 local terms energy: -151.923585 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -581.053395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284071 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.280 local terms energy: -160.978552 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -549.025371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916127 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.097 local terms energy: -135.713777 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.162 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -542.396432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.143482 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.012 local terms energy: -137.308306 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -47.284 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -542.360960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615808 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.005 local terms energy: -142.424350 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.270 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -543.182276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.182276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316529 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.201 local terms energy: -139.486129 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -481.580800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.580800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.729927 (E_RNA) where: Base-Base interactions energy: -361.801 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.149 local terms energy: -125.554475 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -587.231841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609947 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.130 local terms energy: -156.162896 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -587.304944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.304944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566363 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.001 local terms energy: -164.849527 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -571.881386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992248 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.243 local terms energy: -154.489330 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -46.786 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -578.935362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237410 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.575 local terms energy: -147.624527 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -573.244806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038212 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.596 local terms energy: -156.420372 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -555.731259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.731259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042936 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.019 local terms energy: -147.581221 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -552.233438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464758 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -154.974 Base-Backbone interact. energy: 7.918 local terms energy: -154.831293 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.435 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -545.307573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.307573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673201 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.001 local terms energy: -139.996773 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.542 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: 399 Temperature: 1.300000 Total energy: -549.685867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032185 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.004 local terms energy: -142.846581 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.562 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -475.110595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.110595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.116140 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.667 local terms energy: -123.604445 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.435889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863953 (E_RNA) where: Base-Base interactions energy: -443.304 where: short stacking energy: -176.629 Base-Backbone interact. energy: -0.002 local terms energy: -166.557805 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -589.152792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432156 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.002 local terms energy: -156.479082 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -580.597161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991078 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.724 local terms energy: -164.189179 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -581.666860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780777 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.005 local terms energy: -156.444397 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -577.796720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.796720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073678 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.082 local terms energy: -163.138735 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.471 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -554.282569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961702 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -155.249 Base-Backbone interact. energy: 0.435 local terms energy: -146.811904 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -540.893058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.315207 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.036 local terms energy: -139.755600 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -552.595099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747666 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -163.664 Base-Backbone interact. energy: 0.385 local terms energy: -142.949562 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -480.152516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.189208 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -134.058 Base-Backbone interact. energy: 4.826 local terms energy: -131.642904 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -544.526487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.526487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946488 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.265 local terms energy: -152.539396 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.824 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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.025386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.025386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.095691 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.000 local terms energy: -169.742087 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -599.210597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605038 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.002 local terms energy: -166.253242 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -49.420 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -581.429834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572004 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.002 local terms energy: -156.604393 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -569.592312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886289 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.029 local terms energy: -149.475109 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -571.065936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.258790 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.002 local terms energy: -151.835510 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.300 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -567.405508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.405508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550308 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.214 local terms energy: -156.659654 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.182 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -560.273697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883483 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.001 local terms energy: -143.637503 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -536.284361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.651971 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.001 local terms energy: -146.997446 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.250 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -467.552475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.191268 (E_RNA) where: Base-Base interactions energy: -332.340 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.603 local terms energy: -139.937739 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 4.639 (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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -548.340486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197137 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.004 local terms energy: -152.643773 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -48.983 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -589.430288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553630 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.008 local terms energy: -161.981342 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -595.046167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.533989 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.003 local terms energy: -165.333496 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -580.247170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462446 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.002 local terms energy: -156.432484 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -559.302135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338574 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.157 local terms energy: -142.189291 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -578.715532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247519 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -164.056 Base-Backbone interact. energy: 0.378 local terms energy: -158.732501 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -564.108208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524076 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.006 local terms energy: -138.343221 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.137 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -553.839063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.839063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720311 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.002 local terms energy: -146.745739 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -558.500156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.045546 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.005 local terms energy: -139.266328 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.257 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -554.912701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084360 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.417 local terms energy: -141.586854 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -487.502866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.502866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.202960 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.862 local terms energy: -120.138418 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -592.442425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647143 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.042 local terms energy: -164.719245 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.560 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.684694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898938 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.003 local terms energy: -158.230262 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -588.606261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893682 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -156.463282 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -578.101073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412727 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.239 local terms energy: -156.971113 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -560.742245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998909 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.241 local terms energy: -150.863398 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.257 (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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -553.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891320 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -132.922590 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -555.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659225 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.016 local terms energy: -146.224831 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.042 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -558.908036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.166655 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.003 local terms energy: -142.754317 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.418 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -554.811931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606981 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.010 local terms energy: -155.305322 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -52.468 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -476.266299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.266299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685009 (E_RNA) where: Base-Base interactions energy: -359.342 where: short stacking energy: -132.108 Base-Backbone interact. energy: 1.401 local terms energy: -121.577351 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -600.465076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688696 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.043 local terms energy: -164.576941 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -596.584824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782009 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.122 local terms energy: -163.492615 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -584.383608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594011 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.007 local terms energy: -152.442544 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -584.599120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.312456 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.002 local terms energy: -164.091191 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.471 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -571.609057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848785 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.241 local terms energy: -152.579515 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.742620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266811 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -159.329 Base-Backbone interact. energy: 0.325 local terms energy: -151.068472 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.998 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -562.576910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075465 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.128 local terms energy: -145.311027 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -545.067625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.067625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255496 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.001 local terms energy: -143.136887 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -552.173197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320911 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.001 local terms energy: -139.193326 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -49.028 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -480.402805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.402805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.310121 (E_RNA) where: Base-Base interactions energy: -348.965 where: short stacking energy: -135.997 Base-Backbone interact. energy: -1.012 local terms energy: -136.759979 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -601.347118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660707 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.058 local terms energy: -164.235674 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.049 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -584.784170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.784170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.153841 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.487 local terms energy: -157.994949 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -584.189461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667434 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -162.144939 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -573.741738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787085 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.030 local terms energy: -139.024226 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.351 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -577.702307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948130 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.001 local terms energy: -159.094922 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.278 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: 405 Temperature: 1.150000 Total energy: -568.116814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387411 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.004 local terms energy: -157.560259 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -548.533319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028682 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.004 local terms energy: -139.237612 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -557.168504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745562 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.001 local terms energy: -154.800981 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -537.934816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.934816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651834 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.008 local terms energy: -143.128960 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.319 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -476.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.972889 (E_RNA) where: Base-Base interactions energy: -346.341 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.086 local terms energy: -131.266142 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -589.231142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334940 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.001 local terms energy: -157.867734 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.675789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.785099 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -168.525 Base-Backbone interact. energy: 0.190 local terms energy: -166.662662 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -588.810831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884614 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.005 local terms energy: -164.513841 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -571.253982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828764 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.079 local terms energy: -159.565745 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -573.932772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494109 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -161.906513 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -563.710313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039065 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.030 local terms energy: -148.193857 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -561.437334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977492 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -140.864369 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -565.135478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667531 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.025 local terms energy: -157.413443 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -475.017521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.017521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.534254 (E_RNA) where: Base-Base interactions energy: -359.728 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.039 local terms energy: -115.767224 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -518.377904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849451 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.414 local terms energy: -131.242308 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -47.008 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -601.519275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714306 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.576 local terms energy: -167.913681 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -599.801738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508494 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.000 local terms energy: -169.374444 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -602.537075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.537075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601466 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.002 local terms energy: -171.182088 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.269 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.034782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457846 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.011 local terms energy: -157.658532 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.365856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820971 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.167 local terms energy: -157.734986 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -570.216687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634674 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.018 local terms energy: -149.416436 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.908 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -557.566051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.566051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986255 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.002 local terms energy: -155.631942 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -558.061747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686815 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.257 local terms energy: -154.566489 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.094 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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -488.850516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.325820 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -133.481 Base-Backbone interact. energy: 5.201 local terms energy: -129.878914 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -535.867293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.867293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138316 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.010 local terms energy: -134.694926 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -44.645 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -606.887217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061193 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.239 local terms energy: -170.597148 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.796 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.531010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639717 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.335593 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943970 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.019 local terms energy: -161.060732 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.125 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: 408 Temperature: 1.050000 Total energy: -579.627252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235158 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.001 local terms energy: -159.825887 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.633 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -570.682581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837898 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.002 local terms energy: -152.794601 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -568.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357010 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.003 local terms energy: -147.190612 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -557.479962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.621044 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.001 local terms energy: -138.739834 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -537.198591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575793 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.288 local terms energy: -137.346444 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.436 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -522.922494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.922494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016215 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.003 local terms energy: -133.191931 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -477.052805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.700000 (E_RNA) where: Base-Base interactions energy: -360.776 where: short stacking energy: -138.457 Base-Backbone interact. energy: 2.087 local terms energy: -123.011768 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -40.880 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -593.641047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013949 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.005 local terms energy: -167.036790 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.490 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -594.397156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661126 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.005 local terms energy: -167.197151 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -583.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.382410 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.002 local terms energy: -161.693610 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.423 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: 409 Temperature: 1.050000 Total energy: -574.998566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379427 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.005 local terms energy: -144.745106 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -572.202859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935868 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.122 local terms energy: -157.618471 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -542.761152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.892945 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.043 local terms energy: -142.837222 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -45.370 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -554.988855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454480 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -160.013 Base-Backbone interact. energy: 1.254 local terms energy: -153.457005 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -538.878695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.742550 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -150.012 Base-Backbone interact. energy: 0.454 local terms energy: -137.153416 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -530.358872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.358872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783455 (E_RNA) where: Base-Base interactions energy: -400.959 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.093 local terms energy: -129.732157 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -478.448693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.448693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.980949 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -132.261 Base-Backbone interact. energy: 1.162 local terms energy: -123.871540 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.006773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216440 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.000 local terms energy: -165.419228 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -50.812 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.354501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734776 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.001 local terms energy: -160.254104 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.644077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695504 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.000 local terms energy: -159.422975 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -572.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770061 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.003 local terms energy: -142.172346 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -579.689365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.147492 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.041 local terms energy: -161.892818 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -559.461635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.938436 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.007 local terms energy: -150.679597 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -50.993 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: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -548.061934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592016 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.161 local terms energy: -151.728971 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -566.310267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585907 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.263 local terms energy: -144.795920 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -510.218811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.218811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624107 (E_RNA) where: Base-Base interactions energy: -373.186 where: short stacking energy: -136.543 Base-Backbone interact. energy: 1.342 local terms energy: -142.780790 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -515.047693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380634 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.131 local terms energy: -128.005864 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -43.201 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -607.449267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542173 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.280 local terms energy: -165.623606 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -586.982779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.149853 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.001 local terms energy: -164.483138 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -574.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900095 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.159 local terms energy: -149.552115 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -576.378132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510616 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.042 local terms energy: -151.308583 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -567.706306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.192305 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.002 local terms energy: -150.065082 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -51.989 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -559.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746902 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.012 local terms energy: -143.923474 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -551.174304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.777641 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.126 local terms energy: -145.636215 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -540.698606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.634124 (E_RNA) where: Base-Base interactions energy: -395.897 where: short stacking energy: -150.132 Base-Backbone interact. energy: -0.004 local terms energy: -145.733478 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -488.920890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942003 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.276 local terms energy: -136.506549 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -526.065336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.065336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.716518 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.001 local terms energy: -135.946630 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.170379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.170379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313762 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.418 local terms energy: -168.577152 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.290 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: 412 Temperature: 0.950000 Total energy: -594.103153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451175 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.002 local terms energy: -168.460955 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.939366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219401 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.009 local terms energy: -161.675913 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -572.229766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514540 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.746 local terms energy: -159.903142 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -567.151342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.252501 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.291 local terms energy: -146.924666 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.490 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -555.397288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843461 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.004 local terms energy: -147.490589 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -48.970 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -546.353358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.353358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.596869 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -148.855 Base-Backbone interact. energy: 0.085 local terms energy: -151.130295 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -550.050461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262993 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -154.692 Base-Backbone interact. energy: 0.275 local terms energy: -142.750343 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -48.944 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: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -536.028398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.028398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252885 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.005 local terms energy: -128.589153 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -505.123396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.123396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331722 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -143.494 Base-Backbone interact. energy: -1.257 local terms energy: -126.809164 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -599.217234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.501951 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.003 local terms energy: -160.951304 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.591 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -594.106043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261435 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.002 local terms energy: -159.910257 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.010226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239095 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.199 local terms energy: -152.330368 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -52.086 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -580.404586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825973 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.160 local terms energy: -157.275104 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.059 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -570.292733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.292733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840084 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -153.069220 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -550.113870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306819 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.032 local terms energy: -147.565481 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -48.283 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: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -547.510044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344401 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.005 local terms energy: -145.530612 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -559.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239079 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.002 local terms energy: -151.207618 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -538.718976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.718976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.246857 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.197 local terms energy: -144.530036 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -486.090359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.754426 (E_RNA) where: Base-Base interactions energy: -353.312 where: short stacking energy: -129.357 Base-Backbone interact. energy: 0.381 local terms energy: -138.823953 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -592.548365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858331 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.029 local terms energy: -154.909907 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.312 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -590.232574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446802 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.000 local terms energy: -159.223436 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -594.305533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724200 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.001 local terms energy: -164.167849 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213621 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.007 local terms energy: -166.689746 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -48.900 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -560.126107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.126107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560839 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.034 local terms energy: -143.120015 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.435 (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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -565.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632869 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.290 local terms energy: -150.756531 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -565.851395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134793 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.002 local terms energy: -146.829828 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -546.049692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.529456 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.003 local terms energy: -130.279920 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -536.470269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469597 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.056 local terms energy: -139.919442 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -481.329575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.329575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.989321 (E_RNA) where: Base-Base interactions energy: -377.132 where: short stacking energy: -131.628 Base-Backbone interact. energy: 1.049 local terms energy: -106.906234 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -38.769 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -599.954220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453359 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.011 local terms energy: -165.671140 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.256 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -587.736812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799470 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.345 local terms energy: -159.581015 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -583.440752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583372 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.003 local terms energy: -155.131339 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.852012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345256 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.211 local terms energy: -162.793808 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.471 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: 415 Temperature: 1.100000 Total energy: -548.335087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.335087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.656114 (E_RNA) where: Base-Base interactions energy: -404.397 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.015 local terms energy: -145.626397 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -548.513734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807219 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -149.117 Base-Backbone interact. energy: 3.103 local terms energy: -141.711992 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -47.405 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -561.343174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507903 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.002 local terms energy: -154.711836 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.211 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -534.315175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.315175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822728 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.031 local terms energy: -127.923796 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -540.415030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704240 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.019 local terms energy: -149.175020 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.484 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -481.981159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.981159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.261534 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -136.680 Base-Backbone interact. energy: 0.549 local terms energy: -116.802296 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.929579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.929579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.057447 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.000 local terms energy: -169.014394 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -588.068859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219367 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.399 local terms energy: -167.114993 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -596.763467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895053 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.002 local terms energy: -170.539493 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -52.108 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: 416 Temperature: 1.050000 Total energy: -578.001501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.001501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365819 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.005 local terms energy: -153.052289 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.364 (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: 416 Temperature: 1.100000 Total energy: -558.848211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290360 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.009 local terms energy: -141.481979 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -546.302588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832437 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.001 local terms energy: -150.093654 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -546.251716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.251716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823373 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -155.178 Base-Backbone interact. energy: 0.221 local terms energy: -145.915668 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -543.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089741 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.005 local terms energy: -135.704834 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.937 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -486.575744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.107779 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -114.780 Base-Backbone interact. energy: -1.004 local terms energy: -140.080244 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -537.385933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.610070 (E_RNA) where: Base-Base interactions energy: -399.628 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.003 local terms energy: -137.979153 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.380 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -604.361162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.361162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.681286 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.043 local terms energy: -164.046766 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -597.931689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.189908 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.001 local terms energy: -166.276977 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -581.845670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986510 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.005 local terms energy: -158.924911 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -574.227769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636299 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.634 local terms energy: -152.608806 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -558.316621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677280 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -160.349 Base-Backbone interact. energy: 0.015 local terms energy: -147.251751 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -555.561741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.561741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354416 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.003 local terms energy: -144.923185 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -538.592913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.048482 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.014 local terms energy: -138.839875 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -538.556560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.556560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615198 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.020 local terms energy: -135.832011 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -488.967487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.967487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.798659 (E_RNA) where: Base-Base interactions energy: -362.956 where: short stacking energy: -126.185 Base-Backbone interact. energy: 0.836 local terms energy: -130.043177 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -536.117039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.117039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251193 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.003 local terms energy: -134.330767 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.948213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.948213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.176013 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.001 local terms energy: -170.171635 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -585.530441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720444 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.000 local terms energy: -155.354130 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.416 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -587.042850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421209 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.045 local terms energy: -161.339944 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.662807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927720 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.010 local terms energy: -159.081020 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -571.015563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332024 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.255 local terms energy: -157.265226 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -49.905 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: 418 Temperature: 1.150000 Total energy: -553.205119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441903 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.016 local terms energy: -146.974084 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -554.680827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122933 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.247 local terms energy: -137.574976 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -540.710454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.001714 (E_RNA) where: Base-Base interactions energy: -388.101 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.125 local terms energy: -152.881884 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -560.351015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804725 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.413 local terms energy: -154.186506 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -49.582 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -502.400326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.762962 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -142.271 Base-Backbone interact. energy: -1.506 local terms energy: -129.277811 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 4.363 (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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.614484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.614484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.743763 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.000 local terms energy: -166.498613 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -584.311155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735199 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.004 local terms energy: -163.977121 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -590.757298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208294 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.007 local terms energy: -165.469774 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -578.629334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885454 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.005 local terms energy: -156.696514 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -572.660685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906197 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.001 local terms energy: -152.930107 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -550.389128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566365 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.408 local terms energy: -137.998128 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -43.391 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -545.697909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.697909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257008 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.024 local terms energy: -134.637741 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -535.658545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.442131 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.081 local terms energy: -145.080733 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -557.098350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.098350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822626 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.124 local terms energy: -155.160317 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -46.709 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -496.481454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.481454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.013474 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.108 local terms energy: -125.671560 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -600.685987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867071 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.034 local terms energy: -163.259135 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -589.354027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491860 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.002 local terms energy: -157.770383 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.573 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -583.704973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958701 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.005 local terms energy: -156.006089 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -585.406796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438878 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.488578 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -574.739005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991538 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.000 local terms energy: -154.594835 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -548.762616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849710 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.004 local terms energy: -143.097542 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -535.415901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575256 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.359 local terms energy: -139.691086 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -552.107121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522915 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.024 local terms energy: -146.269227 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -492.571326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.892766 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -135.693 Base-Backbone interact. energy: 0.589 local terms energy: -134.556107 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 3.321 (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: 420 Temperature: 1.350000 Total energy: -543.717961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319203 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.004 local terms energy: -131.904506 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.578 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: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -601.898939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992221 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.253 local terms energy: -162.410919 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.901 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -589.575146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918818 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.001 local terms energy: -162.210716 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -579.333030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623861 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -163.090 Base-Backbone interact. energy: 0.056 local terms energy: -156.131526 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -580.968934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127747 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.004 local terms energy: -157.015891 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -572.224917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646100 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.009 local terms energy: -159.469420 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -558.051027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.323526 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.041 local terms energy: -133.872185 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -525.414430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.414430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.705669 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -149.216 Base-Backbone interact. energy: 1.444 local terms energy: -127.594281 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -43.084 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -555.352242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.619288 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.002 local terms energy: -141.948280 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -507.218942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.218942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524951 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -141.526 Base-Backbone interact. energy: 4.784 local terms energy: -144.810156 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -540.146200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.146200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.349405 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.031 local terms energy: -137.126854 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -49.333 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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -591.201904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145523 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.003 local terms energy: -162.173021 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -583.583014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090565 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.002 local terms energy: -156.540006 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -591.767130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995437 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.042 local terms energy: -156.461049 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.368 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -579.299048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838661 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -165.798 Base-Backbone interact. energy: 0.008 local terms energy: -154.725769 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.540 (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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.593978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785418 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.002 local terms energy: -151.995347 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -575.141172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634517 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.004 local terms energy: -156.483149 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -554.266638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.266638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611250 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.281 local terms energy: -141.580424 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -529.698636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.698636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.994327 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -149.533 Base-Backbone interact. energy: 0.482 local terms energy: -131.345994 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -537.696287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.696287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.287528 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.039 local terms energy: -139.636330 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.551 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -496.157951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.157951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.134335 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -132.493 Base-Backbone interact. energy: 2.561 local terms energy: -129.995745 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -37.397 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -593.509747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741545 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.122 local terms energy: -168.405846 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -49.906 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -583.616172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863714 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.002 local terms energy: -159.451858 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.252 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: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -587.405668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530363 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.001 local terms energy: -163.052929 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -567.643809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374435 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.019 local terms energy: -152.180358 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -576.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119897 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.002 local terms energy: -156.282637 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -560.677060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149266 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.022 local terms energy: -141.743228 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -551.990626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627220 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.009 local terms energy: -148.376287 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -542.770091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.770091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.333690 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.002 local terms energy: -147.620295 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -46.629 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -520.796817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167434 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.045 local terms energy: -137.740768 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -490.408759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.408759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948866 (E_RNA) where: Base-Base interactions energy: -357.069 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.791 local terms energy: -134.089559 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.540 (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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -590.808189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859295 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.122 local terms energy: -159.778847 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -590.302894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.302894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458018 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.001 local terms energy: -157.961458 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.235 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: 424 Temperature: 1.000000 Total energy: -589.755295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845960 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.000 local terms energy: -169.103975 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -574.593162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788610 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -159.811 Base-Backbone interact. energy: 0.628 local terms energy: -157.664263 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -559.901606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963990 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.323 local terms energy: -139.105158 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -566.769689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155212 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.002 local terms energy: -153.669232 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -553.963343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.823632 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.042 local terms energy: -138.792356 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -547.170989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783350 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.002 local terms energy: -144.644274 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -515.831416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.831416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.329658 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.674 local terms energy: -126.407642 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -482.788146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.788146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.935132 (E_RNA) where: Base-Base interactions energy: -357.241 where: short stacking energy: -132.675 Base-Backbone interact. energy: 0.321 local terms energy: -127.205983 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -586.137942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382017 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.125 local terms energy: -154.201908 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.195610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340065 (E_RNA) where: Base-Base interactions energy: -443.245 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.001 local terms energy: -160.094455 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.418 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -589.461617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.461617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594500 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.002 local terms energy: -161.292755 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -579.507879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840603 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.023 local terms energy: -156.350813 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -569.321237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354299 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.025 local terms energy: -148.910525 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -558.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986634 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.010 local terms energy: -153.252136 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -45.741 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -562.117516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.117516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705117 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.001 local terms energy: -147.221788 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -541.951496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.951496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056356 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.004 local terms energy: -134.402941 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -531.841631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.841631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.238495 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.086 local terms energy: -135.126933 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -460.498808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.507718 (E_RNA) where: Base-Base interactions energy: -358.053 where: short stacking energy: -131.679 Base-Backbone interact. energy: 0.309 local terms energy: -103.763037 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -36.029 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.632982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.632982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.902473 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.001 local terms energy: -168.543405 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -583.618475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827058 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.436 local terms energy: -156.443300 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -584.631911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919216 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.001 local terms energy: -155.467970 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.719 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -566.744649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170727 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -159.658 Base-Backbone interact. energy: 1.663 local terms energy: -147.357420 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -44.750 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -583.131002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653937 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -164.320467 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -569.707814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111403 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.002 local terms energy: -155.005133 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -555.492951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000316 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.045 local terms energy: -144.548441 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -555.705824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.089901 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.289 local terms energy: -155.204228 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.534 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -518.440564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.145287 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.073 local terms energy: -128.504975 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -469.118681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.118681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.891189 (E_RNA) where: Base-Base interactions energy: -352.440 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.236 local terms energy: -120.449321 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.399682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.399682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669965 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -172.249360 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -586.907310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.170105 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.280 local terms energy: -166.633266 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.712402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918846 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.003 local terms energy: -161.445963 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -583.072215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200242 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.008 local terms energy: -154.889614 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.149 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -567.663594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.764499 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.014 local terms energy: -147.999954 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -46.969 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -562.042797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892986 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.002 local terms energy: -151.007331 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -557.661779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.661779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594282 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.001 local terms energy: -147.636822 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -560.033646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505270 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -157.773 Base-Backbone interact. energy: 0.995 local terms energy: -153.784452 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.323 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -522.679289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054610 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -141.771 Base-Backbone interact. energy: 0.663 local terms energy: -133.820769 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -463.734146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.734146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462844 (E_RNA) where: Base-Base interactions energy: -353.410 where: short stacking energy: -133.001 Base-Backbone interact. energy: 4.655 local terms energy: -118.098973 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -603.518308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761786 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.289 local terms energy: -163.156994 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -588.301976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679465 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.001 local terms energy: -171.129570 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -590.919901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065399 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.002 local terms energy: -156.696941 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.578 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: 428 Temperature: 1.050000 Total energy: -583.870662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092232 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.001 local terms energy: -158.255805 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.483 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -562.812688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850666 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.030 local terms energy: -160.459043 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.162 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -583.411586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497690 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.001 local terms energy: -156.550574 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -571.649583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011494 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.005 local terms energy: -150.961795 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -558.778218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590813 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.578 local terms energy: -151.628672 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -45.893 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -525.200829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921232 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.080 local terms energy: -134.145344 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -489.868033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.868033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.224890 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -135.816 Base-Backbone interact. energy: -1.108 local terms energy: -127.175618 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -593.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366998 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.015 local terms energy: -160.479698 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.804 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -593.636714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894179 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.002 local terms energy: -165.436225 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.938 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -586.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737639 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.332 local terms energy: -159.071446 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -564.940142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286111 (E_RNA) where: Base-Base interactions energy: -419.825 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.010 local terms energy: -146.539745 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -570.605285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989177 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.001 local terms energy: -149.358218 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.384 (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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.906415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182315 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.001 local terms energy: -156.565209 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -559.524155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081950 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.004 local terms energy: -146.031472 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -548.325012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474516 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.001 local terms energy: -141.978006 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -49.548 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -537.790989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.426237 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.790 local terms energy: -148.713147 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -490.484240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.484240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.325184 (E_RNA) where: Base-Base interactions energy: -365.438 where: short stacking energy: -135.899 Base-Backbone interact. energy: 2.615 local terms energy: -130.502017 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -602.970160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450472 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.002 local terms energy: -165.369461 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -594.479728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777806 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.003 local terms energy: -157.128395 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.340 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -585.324783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881175 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -173.314096 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -568.532795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905871 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.002 local terms energy: -150.619590 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.361 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -563.376595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.376595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942937 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.131 local terms energy: -149.824389 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -562.740654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037917 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.002 local terms energy: -146.037870 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -553.813327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.813327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207833 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.001 local terms energy: -143.806760 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -46.835 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -554.524681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.894048 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.000 local terms energy: -142.318363 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -533.687439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.171874 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.007 local terms energy: -133.300058 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -473.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.458315 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -124.615 Base-Backbone interact. energy: 1.538 local terms energy: -135.803219 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -595.770771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.931691 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.002 local terms energy: -157.310146 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.412075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850236 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.077 local terms energy: -174.362248 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.546734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924659 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.004 local terms energy: -162.404003 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.937 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -579.348545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.065911 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.506 local terms energy: -160.158927 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -565.006331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277758 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -144.304464 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.315 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: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -559.056824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.056824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411869 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.585 local terms energy: -132.022375 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -555.067790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.067790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509016 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.011 local terms energy: -139.694563 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -554.935171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888447 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.002 local terms energy: -147.773970 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -525.049582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.049582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.044204 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.013 local terms energy: -153.788755 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -493.047943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.047943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.380891 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -139.179 Base-Backbone interact. energy: 1.648 local terms energy: -135.816851 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -601.339732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562892 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.001 local terms energy: -170.285674 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -588.582854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734293 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.002 local terms energy: -159.558798 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -589.954842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172965 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.005 local terms energy: -152.515450 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.177 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -584.788091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265526 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.002 local terms energy: -165.339590 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -565.360550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.498148 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -160.427 Base-Backbone interact. energy: 0.834 local terms energy: -147.020529 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.917 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: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -543.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512112 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.001 local terms energy: -137.475166 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.251 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -556.960031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566558 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.055 local terms energy: -151.072871 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -556.327882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.327882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586255 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.096 local terms energy: -144.461338 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.344 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -500.807383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.986928 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -132.404 Base-Backbone interact. energy: 3.281 local terms energy: -137.763269 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 4.180 (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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -520.757008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.757008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257228 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.023 local terms energy: -144.235489 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.682455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125011 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -170.951 Base-Backbone interact. energy: 0.033 local terms energy: -170.579965 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -49.783 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.152945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.236765 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.045 local terms energy: -162.326118 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -580.554417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967405 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.001 local terms energy: -150.137776 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.361538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569220 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.014 local terms energy: -146.277818 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -566.138902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369420 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.002 local terms energy: -147.843389 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -568.216154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355908 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.000 local terms energy: -142.332828 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -537.400109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.400109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944344 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.018 local terms energy: -142.584590 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 1.544 (S_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: 433 Temperature: 1.250000 Total energy: -503.512160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.929255 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.639 local terms energy: -130.299987 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -547.841084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604769 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.014 local terms energy: -140.497950 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -510.579390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699655 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.231 local terms energy: -131.261422 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -595.204224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492773 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.183 local terms energy: -170.431074 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -591.848485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.848485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089010 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.002 local terms energy: -166.206264 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.165 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: 434 Temperature: 1.000000 Total energy: -581.508660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711348 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.002 local terms energy: -139.447581 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.503 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -570.347466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564892 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.009 local terms energy: -144.555241 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -573.148597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400470 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.002 local terms energy: -149.572669 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.449 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -555.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357552 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.003 local terms energy: -149.481507 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.060 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -503.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.005783 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -136.639 Base-Backbone interact. energy: 0.977 local terms energy: -131.905082 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -530.235663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661420 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.001 local terms energy: -139.871684 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -537.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790911 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.675 local terms energy: -136.423221 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.572 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: 434 Temperature: 1.350000 Total energy: -536.533711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.889298 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.128 local terms energy: -145.793894 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -598.202107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346955 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.576 local terms energy: -164.394599 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -600.286172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807628 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.000 local terms energy: -159.356759 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -52.014 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -570.982795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275039 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.010 local terms energy: -157.073116 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -580.216167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520826 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.042 local terms energy: -153.837466 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -575.589184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903372 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.001 local terms energy: -149.869120 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -574.161173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467929 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.001 local terms energy: -151.033051 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.077 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -529.812824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275827 (E_RNA) where: Base-Base interactions energy: -388.253 where: short stacking energy: -139.459 Base-Backbone interact. energy: -1.739 local terms energy: -140.284054 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.762 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -544.214823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.214823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810162 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.478 local terms energy: -141.436900 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -47.314 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: 435 Temperature: 1.300000 Total energy: -537.496188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.249363 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.005 local terms energy: -138.311710 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -47.782 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -546.652039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.042712 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.121 local terms energy: -144.253005 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -606.006210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.006210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083536 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -164.017920 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -590.875495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381425 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.001 local terms energy: -163.104128 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -589.178395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699154 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.002 local terms energy: -162.617464 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.251 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: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -569.687480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810277 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.001 local terms energy: -145.202880 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -572.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434256 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.008 local terms energy: -151.290755 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -566.914642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508724 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.004 local terms energy: -161.122687 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -524.614327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.614327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.758959 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -146.633 Base-Backbone interact. energy: 0.236 local terms energy: -137.143162 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -563.011140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.011140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.419083 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.469 local terms energy: -154.931889 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -537.694116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.694116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206258 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -148.171 Base-Backbone interact. energy: 0.385 local terms energy: -149.020654 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -522.855558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802740 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.633 local terms energy: -137.937480 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -46.229 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -598.492043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.492043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639023 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.003 local terms energy: -165.094935 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.413 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -593.037754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295222 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.280 local terms energy: -164.078923 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.531 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: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -579.893162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.893162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123541 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.014 local terms energy: -163.359402 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -576.665034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.894969 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.125 local terms energy: -149.140717 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -49.063 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -568.897153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.897153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346147 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.185 local terms energy: -143.317482 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -573.433140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.651666 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.005 local terms energy: -145.890893 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -51.457 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -504.833932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.833932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.059754 (E_RNA) where: Base-Base interactions energy: -370.799 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.026 local terms energy: -136.286768 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -39.815 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -557.536138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615532 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.019 local terms energy: -147.454979 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.963 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -547.218096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.652921 (E_RNA) where: Base-Base interactions energy: -406.471 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.127 local terms energy: -146.784487 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -519.905883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.905883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615236 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.008 local terms energy: -128.470672 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -46.487 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -598.324668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.324668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744478 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.269 local terms energy: -175.547964 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.757 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -586.758779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047032 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.175 local terms energy: -159.715225 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -48.287 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -578.935640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075334 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.007 local terms energy: -152.380180 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -579.546118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914112 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.005 local terms energy: -156.605511 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -574.562957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860142 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.217798 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.570 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -569.227598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649033 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.321 local terms energy: -153.602741 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -551.524152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.524152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130073 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.040 local terms energy: -139.196122 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -502.769479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.769479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865928 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -141.077 Base-Backbone interact. energy: 0.225 local terms energy: -134.002368 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -536.141902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781460 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.003 local terms energy: -137.246403 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -43.766 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -512.948641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.948641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506848 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.239 local terms energy: -119.930542 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -601.180835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719712 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.000 local terms energy: -171.153908 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.758 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: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.748132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.748132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244212 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.002 local terms energy: -173.464028 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -585.221024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.221024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.624489 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.043 local terms energy: -154.315777 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.842 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.118729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300787 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.001 local terms energy: -159.188815 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -50.048 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -573.463766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122435 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -160.376 Base-Backbone interact. energy: 0.142 local terms energy: -155.995243 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -548.811816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.811816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.403556 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.008 local terms energy: -148.118961 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -557.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.251124 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.002 local terms energy: -150.455155 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -47.798 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -546.025919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.025919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338019 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.523 local terms energy: -138.554625 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -482.075460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.475952 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -127.203 Base-Backbone interact. energy: 0.484 local terms energy: -124.794081 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -521.563692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.563692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338459 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.342 local terms energy: -140.421442 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -595.139612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254628 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.007 local terms energy: -156.735138 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -49.257 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: 3 ===================================== Write number: 440 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: -598.919655 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.001 local terms energy: -163.815580 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -573.457219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.457219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694575 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.004 local terms energy: -146.985346 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.601 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -574.906543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273175 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -160.506 Base-Backbone interact. energy: 0.549 local terms energy: -153.716746 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -554.628870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897032 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.242 local terms energy: -143.016536 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -45.627 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -567.288108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470127 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.054 local terms energy: -152.627179 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -549.030448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530666 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.048 local terms energy: -137.556834 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -48.849 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -541.718857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.718857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.848791 (E_RNA) where: Base-Base interactions energy: -400.657 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.005 local terms energy: -141.185980 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.256 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -519.606896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.606896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.027100 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -145.951 Base-Backbone interact. energy: 0.514 local terms energy: -146.842112 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -493.142412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660188 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -140.760 Base-Backbone interact. energy: 1.536 local terms energy: -127.272865 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -600.804821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.109110 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.006 local terms energy: -164.820871 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.304 (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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.821689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.821689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928618 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.004 local terms energy: -164.137219 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.732 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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -589.748871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.810861 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.009 local terms energy: -158.883827 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -569.464293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.464293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627923 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -155.598 Base-Backbone interact. energy: 0.503 local terms energy: -157.735048 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -47.359 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: 441 Temperature: 1.100000 Total energy: -568.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039825 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -157.689 Base-Backbone interact. energy: 0.482 local terms energy: -156.967317 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.121 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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -568.801639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.801639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.148735 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.001 local terms energy: -144.417172 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.652 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: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809925 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.246 local terms energy: -140.182669 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.431 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: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -525.641364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.641364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.279564 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.003 local terms energy: -134.088803 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -540.870430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211768 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.173 local terms energy: -139.508660 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -50.414 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -482.702396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.702396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.799872 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.363 local terms energy: -115.806852 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -8.921 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -599.622856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988108 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.000 local terms energy: -163.021245 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -602.716707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127829 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.012 local terms energy: -170.853787 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -582.633213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161154 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.007 local terms energy: -157.913937 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.269 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.499631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792938 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.001 local terms energy: -163.540762 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.697 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -571.750846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133909 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.002 local terms energy: -152.103359 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.588 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: 442 Temperature: 1.150000 Total energy: -562.832325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.116244 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.018 local terms energy: -148.568076 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -47.803 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: 442 Temperature: 1.200000 Total energy: -549.616050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011947 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.030 local terms energy: -132.893592 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -552.743037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.743037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336440 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.238 local terms energy: -145.262397 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.717 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -544.315755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696050 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -136.437401 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -46.014 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -478.933517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.933517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.665495 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.346 local terms energy: -119.679820 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -593.220759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361107 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.003 local terms energy: -158.823953 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -592.631588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.714618 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.002 local terms energy: -165.480954 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -580.415728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877082 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.002 local terms energy: -150.404862 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -588.811761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097753 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.470430 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -571.171718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.171718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856579 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.023 local terms energy: -147.570286 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -562.652534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.890380 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.045 local terms energy: -144.773539 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -552.971123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.511059 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -160.036 Base-Backbone interact. energy: 0.908 local terms energy: -143.774184 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -46.065 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: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -551.372258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194229 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.282 local terms energy: -134.320006 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -543.350753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.304172 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.005 local terms energy: -145.722837 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -455.407082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.407082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.867309 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.161 local terms energy: -113.613828 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -592.244953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555959 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.001 local terms energy: -170.318722 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -585.372013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641743 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.003 local terms energy: -154.333273 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -580.190097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571260 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.181650 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -575.176797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275225 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.007 local terms energy: -156.624838 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -48.075 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: 444 Temperature: 1.100000 Total energy: -580.844797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000707 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.009 local terms energy: -161.068478 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.215 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -560.356953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.356953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462079 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.882450 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -556.052686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.052686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.204117 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.004 local terms energy: -157.391804 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.554 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -552.211254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.211254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499033 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.002 local terms energy: -148.836408 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -546.670009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.486143 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.002 local terms energy: -146.455009 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -455.500297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.500297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.076344 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -131.274 Base-Backbone interact. energy: 0.108 local terms energy: -106.686627 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -31.230 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: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -595.265657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.438147 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.174 local terms energy: -158.603450 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -595.102213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.102213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516516 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.001 local terms energy: -158.638617 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.629 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: 445 Temperature: 1.000000 Total energy: -597.595089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.655640 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.003 local terms energy: -161.194687 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -587.406737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920303 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.001 local terms energy: -158.660344 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -567.070615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.070615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650594 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.240 local terms energy: -157.464861 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -549.345785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061070 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.006 local terms energy: -135.199371 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -569.682807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.048964 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.004 local terms energy: -152.250463 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -557.927367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.927367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.153899 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.002 local terms energy: -157.155180 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -553.976657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.976657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.382708 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.003 local terms energy: -144.037033 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.066 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -477.640100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.640100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.736841 (E_RNA) where: Base-Base interactions energy: -347.642 where: short stacking energy: -129.336 Base-Backbone interact. energy: 1.450 local terms energy: -133.544995 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -597.382209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687459 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.001 local terms energy: -158.210137 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.601 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -587.047729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524810 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.197 local terms energy: -165.537538 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.402 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -585.634928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.634928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861255 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.003 local terms energy: -157.466873 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -585.023236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291093 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.003 local terms energy: -153.181463 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -569.379977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744982 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -150.337027 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -553.189341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388790 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.001 local terms energy: -145.373711 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -558.430493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.430493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831886 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.331 local terms energy: -150.597872 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -48.992 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -557.549199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152564 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.213 local terms energy: -138.648698 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -50.091 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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -546.909737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.909737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776749 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.005 local terms energy: -139.702347 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -474.655713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.655713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.163401 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -138.828 Base-Backbone interact. energy: 2.661 local terms energy: -111.820226 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -594.302611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354162 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.002 local terms energy: -166.213443 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -590.023610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379342 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.252 local terms energy: -165.156986 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -580.994702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530713 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.070 local terms energy: -157.396213 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -588.723394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852762 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.153533 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -574.317010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707632 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.001 local terms energy: -158.678240 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -51.990 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: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -568.875763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046876 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.002 local terms energy: -160.910487 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -25.342 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: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -555.130167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771688 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.001 local terms energy: -142.590288 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -45.205 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -561.658219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.658219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175283 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.000 local terms energy: -148.087062 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.846 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -542.396932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936825 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.480 local terms energy: -141.396602 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.811 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -481.461258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.958972 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.562 local terms energy: -127.050682 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 1.498 (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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428435 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.008 local terms energy: -165.919095 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.008 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -591.459244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612208 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.005 local terms energy: -163.591228 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.378 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -577.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221682 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.012 local terms energy: -146.294361 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -580.187737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370613 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.467424 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -575.842642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072474 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.008 local terms energy: -145.737307 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -561.996565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178319 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.335 local terms energy: -157.177474 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -565.821287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046960 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.000 local terms energy: -150.254846 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -549.822774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.822774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.021164 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.004 local terms energy: -144.732038 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -46.557 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -550.889204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834495 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.006 local terms energy: -146.100647 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -464.544492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.544492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.127786 (E_RNA) where: Base-Base interactions energy: -360.042 where: short stacking energy: -128.314 Base-Backbone interact. energy: 0.588 local terms energy: -108.026843 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -593.712859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867558 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.001 local terms energy: -155.532935 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.964 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -584.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266949 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.048 local terms energy: -160.196826 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -583.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409552 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.001 local terms energy: -164.869911 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.539 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -567.006497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.447976 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.122 local terms energy: -152.713202 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340368 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.217 local terms energy: -158.279590 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -566.875964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.875964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139084 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.001 local terms energy: -150.598829 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.701 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -562.388706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999873 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.165 local terms energy: -156.805505 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -549.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.124922 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.008 local terms energy: -139.759465 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.402 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: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -531.070537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.070537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933550 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.002 local terms energy: -119.619987 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -481.336302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.336302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.765895 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.406 local terms energy: -114.108785 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -599.639676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888302 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.000 local terms energy: -164.986354 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.141 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -596.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585579 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.003 local terms energy: -168.215205 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.950 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -587.562461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651094 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.001 local terms energy: -161.008737 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -570.566662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830505 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.003 local terms energy: -153.744779 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -574.964950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349703 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.001 local terms energy: -152.338112 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -561.594319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720982 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.249 local terms energy: -149.870577 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.419 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -548.472937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816095 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.150 local terms energy: -135.828958 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -548.536593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.536593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830313 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.127 local terms energy: -141.996330 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -529.257536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.257536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827928 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.029 local terms energy: -134.925631 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -476.225942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.225942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.507503 (E_RNA) where: Base-Base interactions energy: -349.022 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.616 local terms energy: -130.453976 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -605.779294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.779294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834704 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.003 local terms energy: -167.149306 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -596.733210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956719 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.003 local terms energy: -155.517048 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -47.661 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -584.419839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.419839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151438 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.124 local terms energy: -153.445200 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -49.332 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -581.140564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.140564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380054 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.004 local terms energy: -151.800791 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -567.786967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960842 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.006 local terms energy: -151.895814 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -563.624873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783638 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.803 local terms energy: -147.296242 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.698 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -565.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872054 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.045 local terms energy: -139.123411 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -540.420496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.420496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143990 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.042 local terms energy: -146.611031 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -538.170188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.392829 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.009 local terms energy: -139.663718 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -45.061 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -485.024109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.024109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492551 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.373 local terms energy: -106.783069 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -598.236093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402976 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.637568 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -592.085018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508268 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.004 local terms energy: -161.250357 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.479450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728836 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.012 local terms energy: -169.937932 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -581.679727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.941410 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.157 local terms energy: -158.697988 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -578.111789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403065 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.001 local terms energy: -153.489272 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.111 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -561.625282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977700 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.156 local terms energy: -143.391581 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.766 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -544.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790398 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.001 local terms energy: -124.191192 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -45.184 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -567.036638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588962 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.172 local terms energy: -165.402162 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -540.289159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.289159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057279 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.002 local terms energy: -135.139368 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -480.148573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.148573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746706 (E_RNA) where: Base-Base interactions energy: -356.096 where: short stacking energy: -128.389 Base-Backbone interact. energy: 0.805 local terms energy: -129.902477 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -592.720626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957431 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.042 local terms energy: -165.277569 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -599.446435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.929083 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.156 local terms energy: -171.051641 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -583.102084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893699 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.003 local terms energy: -158.154725 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -577.268236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.650548 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.001 local terms energy: -157.818185 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -567.395612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035242 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.005 local terms energy: -144.671735 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.459681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948306 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.004 local terms energy: -155.093048 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -52.089 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: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -557.458217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578877 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.001 local terms energy: -145.652993 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -554.629228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297282 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.044 local terms energy: -141.094531 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -543.511722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329309 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.001 local terms energy: -152.672032 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.059 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -481.039315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.039315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.463310 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.936 local terms energy: -119.949063 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.725326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222509 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.003 local terms energy: -161.641239 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -52.112 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.536725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080189 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.000 local terms energy: -168.490021 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -578.770666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912345 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.239 local terms energy: -152.274542 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -576.102253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381353 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.001 local terms energy: -150.594092 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -48.226 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -569.355786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599741 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.004 local terms energy: -148.526175 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -50.361 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -580.529100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784624 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.240 local terms energy: -158.162773 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -48.418 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -561.212217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.212217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068168 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.002 local terms energy: -155.991047 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -550.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392494 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.028 local terms energy: -146.616442 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.382 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -550.056643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.056643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242534 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.004 local terms energy: -142.137688 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -476.570833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.148897 (E_RNA) where: Base-Base interactions energy: -340.833 where: short stacking energy: -127.248 Base-Backbone interact. energy: 0.039 local terms energy: -139.890897 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -604.489025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520539 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.003 local terms energy: -170.643134 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.182 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -580.672997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929125 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -155.148417 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.006 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -588.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749957 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.041 local terms energy: -157.780599 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -573.388629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930195 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.006 local terms energy: -152.479650 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.986 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -572.437743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863199 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.122 local terms energy: -153.620818 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -560.644651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.058476 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.044 local terms energy: -145.178641 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -48.419 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: 455 Temperature: 1.200000 Total energy: -562.010247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510493 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.158 local terms energy: -148.398714 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -52.385 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: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -558.905947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.034531 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.001 local terms energy: -148.022461 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -537.030166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.030166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671187 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.002 local terms energy: -133.191513 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -464.374223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.565188 (E_RNA) where: Base-Base interactions energy: -342.021 where: short stacking energy: -111.958 Base-Backbone interact. energy: 1.199 local terms energy: -124.742713 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -602.320290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401660 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.984374 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -52.136 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -593.014662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302334 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.003 local terms energy: -156.147405 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.708 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: 456 Temperature: 1.000000 Total energy: -579.374177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407018 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.003 local terms energy: -150.933354 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -577.191678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389544 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.000 local terms energy: -152.266484 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -568.736492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360391 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.281 local terms energy: -150.496060 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -559.901994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507178 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.424 local terms energy: -147.665725 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -559.545785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193093 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.282 local terms energy: -147.429576 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -556.057250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010722 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.000 local terms energy: -153.665705 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -534.892142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253954 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.002 local terms energy: -133.491649 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -472.594315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.594315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.021447 (E_RNA) where: Base-Base interactions energy: -352.788 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.214 local terms energy: -125.019651 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -603.974064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418122 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.006 local terms energy: -173.034789 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.440 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -592.105559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.105559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523824 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.001 local terms energy: -167.193582 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -578.050038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158178 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.240 local terms energy: -142.892197 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.178 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -575.642870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150514 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.006 local terms energy: -147.200363 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -575.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662054 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.158 local terms energy: -153.005677 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.481 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -570.125641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364357 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.002 local terms energy: -144.677827 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -541.690904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.690904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203691 (E_RNA) where: Base-Base interactions energy: -399.863 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.015 local terms energy: -142.325763 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.733 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: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -538.034059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554850 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.002 local terms energy: -137.915709 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -550.879812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053733 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.005 local terms energy: -141.356220 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.372 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -464.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.495878 (E_RNA) where: Base-Base interactions energy: -349.003 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.942 local terms energy: -118.151865 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.519024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348148 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.012 local terms energy: -162.828919 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.451 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -589.336817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681923 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.001 local terms energy: -155.480981 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.931762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.931762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105004 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.019054 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -581.213797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917491 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.002 local terms energy: -158.551513 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.551 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -578.584576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020191 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.004 local terms energy: -152.909623 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -568.838933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.070469 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.124 local terms energy: -148.783807 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -556.487664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374781 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.019 local terms energy: -148.818977 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -538.160380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.160380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870894 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.196 local terms energy: -136.630915 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -548.290489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.290489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.711366 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.008 local terms energy: -145.621158 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -460.062938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.062938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037976 (E_RNA) where: Base-Base interactions energy: -348.812 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.758 local terms energy: -116.972501 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -597.512509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625594 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.004 local terms energy: -167.350353 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -48.385 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -595.707527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987311 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.005 local terms energy: -165.678848 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -585.973484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.973484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405436 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.002 local terms energy: -158.922845 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -582.153817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432726 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.739 local terms energy: -157.755736 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -49.111 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -576.744908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017905 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -159.443090 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -564.072359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170067 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.005 local terms energy: -143.487097 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -545.588879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.588879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367373 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.122 local terms energy: -141.062055 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -46.999 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -550.892085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.364549 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.054 local terms energy: -148.089913 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -549.050839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499858 (E_RNA) where: Base-Base interactions energy: -396.383 where: short stacking energy: -149.545 Base-Backbone interact. energy: 1.171 local terms energy: -154.288604 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -49.633 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -489.627272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.627272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.462336 (E_RNA) where: Base-Base interactions energy: -363.975 where: short stacking energy: -135.668 Base-Backbone interact. energy: 1.367 local terms energy: -131.854113 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -598.115748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422916 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.008 local terms energy: -163.360066 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.435 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -590.553846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699509 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.019 local terms energy: -161.610869 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -51.540 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -591.159689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.159689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450382 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.001 local terms energy: -157.067994 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -577.999796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168805 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.025 local terms energy: -146.058995 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -564.430907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608000 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.001 local terms energy: -151.022521 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -563.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400850 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.006 local terms energy: -144.253773 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -49.493 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -556.863522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.431268 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.575 local terms energy: -146.153341 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -540.807702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.807702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355857 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.002 local terms energy: -147.758330 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -50.624 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -558.055020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253407 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -156.313 Base-Backbone interact. energy: 0.233 local terms energy: -152.592042 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.798 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -468.768335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.768335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.149509 (E_RNA) where: Base-Base interactions energy: -356.689 where: short stacking energy: -131.173 Base-Backbone interact. energy: -0.285 local terms energy: -113.175364 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -594.787490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065933 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.416 local terms energy: -164.650569 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.912 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -599.240627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422481 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.075 local terms energy: -158.119919 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.930 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -584.710310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818083 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.003 local terms energy: -159.371328 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.521 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -587.112934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401861 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.002 local terms energy: -154.870310 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.461824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883811 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.473 local terms energy: -163.538685 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.910 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -567.024472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292206 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.288 local terms energy: -155.691326 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -556.959123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.959123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058767 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.006 local terms energy: -146.323013 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.108 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -560.658284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128899 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.042 local terms energy: -154.230611 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -530.691072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.691072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.362395 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.131 local terms energy: -133.030361 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -464.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.229346 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.440 local terms energy: -114.319671 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -601.090565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.199333 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.000 local terms energy: -165.006402 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -592.840927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940672 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.002 local terms energy: -163.899598 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.288 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -584.202403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266932 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.176 local terms energy: -148.411310 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.808 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -574.701895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273292 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -169.101827 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -570.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096011 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.375949 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -566.805188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.208935 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.002 local terms energy: -149.114382 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -570.799478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.799478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352032 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.577 local terms energy: -153.558394 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -553.353036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.353036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.718620 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.003 local terms energy: -139.766219 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.704 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: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -481.579285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.579285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959267 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -134.168 Base-Backbone interact. energy: 1.026 local terms energy: -126.098856 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -524.247781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.247781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706671 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.122 local terms energy: -138.016454 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.880 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -603.311278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.311278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.533442 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.001 local terms energy: -173.758554 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.822 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -600.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746862 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -175.969 Base-Backbone interact. energy: -0.281 local terms energy: -159.217124 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -590.067146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282366 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.001 local terms energy: -166.846872 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -591.769148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824284 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.607 local terms energy: -164.721790 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -577.130321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364008 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.005 local terms energy: -164.551226 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.664 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -571.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701361 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.002 local terms energy: -154.338204 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.901 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -549.889337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.889337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320854 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.004 local terms energy: -152.874954 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -492.088338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.088338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745148 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.130 local terms energy: -120.271915 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -548.641758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168095 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.412 local terms energy: -146.350811 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -535.306910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923673 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.099 local terms energy: -140.838395 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -47.342 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.844805 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.004 local terms energy: -170.648058 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -591.673662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009474 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.006 local terms energy: -162.449589 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -52.212 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: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -586.048823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620359 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.001 local terms energy: -157.740301 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.918007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.120006 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.008 local terms energy: -163.511607 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.944 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -573.192836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716476 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.002 local terms energy: -152.973477 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.696996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008152 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -152.073195 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -550.728354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363198 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.042 local terms energy: -139.854333 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -47.558 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -486.687657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.699399 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -126.153 Base-Backbone interact. energy: -1.748 local terms energy: -126.088694 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -520.883510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049683 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.177 local terms energy: -126.918371 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -522.710576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.710576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.063398 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.010 local terms energy: -132.731610 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -45.144 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -597.060818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255159 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.003 local terms energy: -167.911832 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -590.160926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.160926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689816 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.004 local terms energy: -155.976486 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -46.424 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -585.689023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793338 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.001 local terms energy: -154.872520 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.104 (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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -582.156649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206928 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.014 local terms energy: -151.059316 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -564.444246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148462 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -147.384234 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -46.411 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -557.183783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251079 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.002 local terms energy: -140.407575 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -561.674400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323376 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.357 local terms energy: -155.686781 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -45.550 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -535.582303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.246408 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.054 local terms energy: -129.055586 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -47.957 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -489.873348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.873348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.512874 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -137.590 Base-Backbone interact. energy: -1.040 local terms energy: -126.869285 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -531.880340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322275 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -150.207 Base-Backbone interact. energy: 0.298 local terms energy: -142.830261 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -50.033 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.716022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183315 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.001 local terms energy: -168.324400 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -593.069315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188812 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.001 local terms energy: -159.051501 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -588.705164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884531 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.000 local terms energy: -164.858177 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -573.938184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310746 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.003 local terms energy: -160.934005 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -567.533687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850878 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.001 local terms energy: -151.956983 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.338 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -587.446089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170307 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.241 local terms energy: -163.319753 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -563.445726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703648 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.018 local terms energy: -145.809619 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -540.966950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.966950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.387683 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.012 local terms energy: -142.820685 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -528.142881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.768258 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.072 local terms energy: -128.898056 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -484.818190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.818190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.328536 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.742 local terms energy: -127.133633 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -596.826630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.826630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039203 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.183 local terms energy: -165.125202 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -588.126966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235870 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.166 local terms energy: -162.705622 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -581.610311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150042 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -162.498216 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -52.319 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -579.161902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298214 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.000 local terms energy: -157.157126 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -577.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821495 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.022 local terms energy: -149.068895 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -567.399188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551826 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.158 local terms energy: -143.768489 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -560.899716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371386 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.003 local terms energy: -143.344885 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -545.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518692 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.022 local terms energy: -145.007874 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -530.647055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758013 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.279 local terms energy: -129.184068 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -482.088815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414153 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.637 local terms energy: -115.598834 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -601.517254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.827256 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.157 local terms energy: -164.755629 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.232 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: 468 Temperature: 0.950000 Total energy: -597.061043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338502 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.002 local terms energy: -164.062159 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -579.330916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705481 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.001 local terms energy: -152.709909 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -577.774756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884674 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.001 local terms energy: -152.999104 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.296 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -577.785437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.785437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238433 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.292 local terms energy: -156.197356 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.090 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -556.512120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.512120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045239 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.010 local terms energy: -149.243454 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -543.971951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310759 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.135 local terms energy: -149.806857 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -553.941428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348935 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.000 local terms energy: -138.414144 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -494.291316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.291316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323379 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -143.565 Base-Backbone interact. energy: 1.220 local terms energy: -118.005115 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -525.186868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.674428 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.010 local terms energy: -134.584398 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -598.476018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.591385 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.004 local terms energy: -166.139226 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.040 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -599.438074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572626 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.001 local terms energy: -162.086989 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -582.456633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263406 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.331 local terms energy: -161.419916 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.219 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: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -570.846062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.170679 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.002 local terms energy: -155.674989 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.978 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: 469 Temperature: 1.100000 Total energy: -577.097553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341629 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -157.688 Base-Backbone interact. energy: 0.123 local terms energy: -157.255854 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.581 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -573.881787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047167 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -161.035 Base-Backbone interact. energy: 0.495 local terms energy: -152.095886 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.158 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -561.507999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668801 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.001 local terms energy: -138.697344 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -51.125 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: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -552.414471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509845 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.072 local terms energy: -142.907720 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -49.613 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -475.904063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.904063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.714673 (E_RNA) where: Base-Base interactions energy: -354.934 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.433 local terms energy: -122.348019 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -522.326111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.326111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567906 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -149.869 Base-Backbone interact. energy: 0.344 local terms energy: -118.803176 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -598.070104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.070104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171187 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.011 local terms energy: -168.015914 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -593.786730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.960288 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.058 local terms energy: -165.297789 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -51.015 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -586.572280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815426 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.010 local terms energy: -165.958243 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.086 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -587.216958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474507 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.606 local terms energy: -162.324090 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.115 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -577.268302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535038 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.001 local terms energy: -150.648444 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -576.450815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.450815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774380 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.002 local terms energy: -154.330480 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.281 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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -551.413299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.413299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937885 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.123 local terms energy: -140.547211 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -552.874036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659544 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.036 local terms energy: -146.605940 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -47.298 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -522.325018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920998 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.034 local terms energy: -127.600823 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -468.328015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.328015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.564964 (E_RNA) where: Base-Base interactions energy: -355.168 where: short stacking energy: -124.379 Base-Backbone interact. energy: 0.877 local terms energy: -120.151970 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -593.047306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217287 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.001 local terms energy: -162.357070 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -585.345657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533319 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.002 local terms energy: -152.068779 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -588.925942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274450 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.002 local terms energy: -158.321282 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.940 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -567.493497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147492 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.001 local terms energy: -156.915602 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -578.412693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924189 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.018 local terms energy: -151.424032 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -574.642650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.642650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797341 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.000 local terms energy: -147.863005 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -559.171459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.449991 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.001 local terms energy: -156.845499 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -546.494448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975168 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.007 local terms energy: -150.874245 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -550.797448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.797448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456810 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.021 local terms energy: -141.922390 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -487.565276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.565276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.770711 (E_RNA) where: Base-Base interactions energy: -349.373 where: short stacking energy: -132.736 Base-Backbone interact. energy: 2.232 local terms energy: -145.105570 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -602.693412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775033 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.002 local terms energy: -167.994051 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -588.044052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.044052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596977 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.001 local terms energy: -158.987674 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -581.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247782 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.042 local terms energy: -160.079369 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -52.585 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -568.187462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246511 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.041 local terms energy: -152.410130 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -46.256 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -567.678990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.255636 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.013 local terms energy: -150.831014 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -568.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450630 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.001 local terms energy: -156.963486 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -564.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.126780 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.126 local terms energy: -155.444418 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.732 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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -566.370881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069058 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.001 local terms energy: -150.138320 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -49.350 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -523.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306836 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.199 local terms energy: -143.793539 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -484.166145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.166145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922436 (E_RNA) where: Base-Base interactions energy: -367.865 where: short stacking energy: -132.580 Base-Backbone interact. energy: 0.938 local terms energy: -120.899821 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -597.056321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683003 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.003 local terms energy: -162.245679 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -592.555605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.727615 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.000 local terms energy: -157.421734 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -588.832035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.832035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445422 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.289 local terms energy: -162.246270 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.613 (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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -575.396191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577343 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.022 local terms energy: -151.734374 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -568.482749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.482749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.623530 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.008 local terms energy: -141.367888 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -46.411 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: 473 Temperature: 1.150000 Total energy: -569.159168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.714992 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.246 local terms energy: -158.409001 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -563.229260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895651 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -154.404861 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.192 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -560.744283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797507 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.015 local terms energy: -144.404099 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.618 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -549.842777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378411 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.008 local terms energy: -144.814369 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.956 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: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -482.351358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404381 (E_RNA) where: Base-Base interactions energy: -355.348 where: short stacking energy: -127.020 Base-Backbone interact. energy: -0.191 local terms energy: -130.865809 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -597.086164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.086164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355055 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.003 local terms energy: -161.150926 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -49.209 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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -595.202544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565346 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.042 local terms energy: -166.681644 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -588.997911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448079 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.241 local terms energy: -161.354767 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -574.713470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.713470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988906 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.001 local terms energy: -152.974004 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -574.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693624 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.003 local terms energy: -155.520263 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -554.789641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097809 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.044 local terms energy: -150.904235 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.343 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -568.485054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.485054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632104 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -161.291 Base-Backbone interact. energy: 1.561 local terms energy: -149.145805 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.838 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: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -564.310068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.310068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853741 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.177 local terms energy: -155.229817 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -531.184442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.077108 (E_RNA) where: Base-Base interactions energy: -401.747 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.220 local terms energy: -132.193413 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -492.547123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.547123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.393783 (E_RNA) where: Base-Base interactions energy: -364.926 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.790 local terms energy: -128.677847 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -597.651065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660156 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.004 local terms energy: -163.965712 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -583.117930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467925 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.001 local terms energy: -162.714320 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -584.294430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564676 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.003 local terms energy: -149.303075 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -585.889204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308129 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.002 local terms energy: -157.948846 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -575.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890319 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.006 local terms energy: -154.085210 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -568.027923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.027923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745867 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.001 local terms energy: -155.328523 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.789 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -547.947762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.519889 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.013 local terms energy: -140.070019 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -47.243 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -566.208674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566837 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.001 local terms energy: -146.874354 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -553.229486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.229486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563498 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.006 local terms energy: -152.203047 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -493.513359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.513359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.853477 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -138.642 Base-Backbone interact. energy: 0.231 local terms energy: -129.071593 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -597.194269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564736 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.002 local terms energy: -163.602000 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -601.778911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015301 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.001 local terms energy: -169.699420 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -582.210984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276691 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.168933 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -577.489351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126728 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.044 local terms energy: -156.001218 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -587.672482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918203 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -164.734788 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -561.297059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760581 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.001 local terms energy: -145.017244 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -558.454784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636530 (E_RNA) where: Base-Base interactions energy: -402.625 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.157 local terms energy: -160.758415 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -535.269762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708618 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.002 local terms energy: -134.541291 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -553.935199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.083396 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.001 local terms energy: -141.842914 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -50.227 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -483.263432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.263432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.415950 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -132.042 Base-Backbone interact. energy: -0.341 local terms energy: -124.352477 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -604.440848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233008 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.007 local terms energy: -173.093069 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -581.594764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650947 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -156.632005 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.802 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -588.720170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386209 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.008 local terms energy: -165.173868 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -579.483032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711408 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.000 local terms energy: -163.867037 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.982142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319331 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.002 local terms energy: -149.109205 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.369319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478214 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.005 local terms energy: -153.383004 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.109 (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: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -555.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940864 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.001 local terms energy: -148.670231 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -564.306739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.708196 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.007 local terms energy: -149.295778 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -47.259 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -519.247491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.247491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214801 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.012 local terms energy: -137.361371 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -493.836732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331879 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -135.496 Base-Backbone interact. energy: 1.145 local terms energy: -121.860981 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -590.911691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.911691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563951 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.395 local terms energy: -167.983727 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -584.303272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398747 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.014 local terms energy: -151.345447 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -579.925321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063311 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.173 local terms energy: -157.013983 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -579.092657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245399 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -155.598748 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -578.862421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987768 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -155.721188 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -562.154460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637926 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.028 local terms energy: -142.662871 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -532.140751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.889557 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.100 local terms energy: -140.331001 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -46.620 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: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -549.791375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.052429 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.004 local terms energy: -137.113915 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -501.194876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.471094 (E_RNA) where: Base-Base interactions energy: -374.515 where: short stacking energy: -136.705 Base-Backbone interact. energy: 0.594 local terms energy: -128.549862 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -502.514894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.514894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839998 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.596 local terms energy: -110.899721 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.416 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: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -597.970521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057163 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.002 local terms energy: -163.754232 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -48.924 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: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -589.115396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.115396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424750 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.077 local terms energy: -160.005918 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -587.108523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467069 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.123 local terms energy: -154.586639 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -576.198112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.198112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421265 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.002 local terms energy: -161.157776 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -572.419420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640013 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.001 local terms energy: -158.250523 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.959 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: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -569.667913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.667913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779525 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.003 local terms energy: -149.571400 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -536.059533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.331104 (E_RNA) where: Base-Base interactions energy: -397.272 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.019 local terms energy: -139.039981 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -557.656497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.915816 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -142.968034 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -498.849993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.849993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.358029 (E_RNA) where: Base-Base interactions energy: -381.538 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.949 local terms energy: -116.870853 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -509.074563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.896643 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.094 local terms energy: -132.648536 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -592.125729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174005 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.003 local terms energy: -157.569302 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -593.948345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460397 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.162 local terms energy: -158.701122 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -595.721039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827307 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -161.020750 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -579.862189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565534 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.004 local terms energy: -155.489221 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -574.179440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442933 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.003 local terms energy: -145.673733 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -557.917508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.917508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160201 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -156.991 Base-Backbone interact. energy: 0.200 local terms energy: -145.934190 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -568.031724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.031724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175704 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.001 local terms energy: -146.064429 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -534.504882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883172 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.003 local terms energy: -135.839688 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -481.952982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.952982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.688558 (E_RNA) where: Base-Base interactions energy: -354.787 where: short stacking energy: -133.717 Base-Backbone interact. energy: 2.947 local terms energy: -130.848728 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -36.248 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -510.484703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996008 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.002 local terms energy: -130.417789 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -589.037237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561847 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -173.778 Base-Backbone interact. energy: 0.162 local terms energy: -158.777248 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -594.261466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.485023 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -167.251707 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -585.302605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.762871 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.001 local terms energy: -152.288845 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -583.455182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.669886 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.157 local terms energy: -154.775006 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -570.451947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063484 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.283 local terms energy: -153.160225 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -561.065002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513421 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.597 local terms energy: -147.665272 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -554.862722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169209 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.024 local terms energy: -151.693663 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -548.183740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596894 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.002 local terms energy: -151.599203 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.108 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -465.096201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.096201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.772334 (E_RNA) where: Base-Base interactions energy: -348.145 where: short stacking energy: -131.063 Base-Backbone interact. energy: 1.469 local terms energy: -125.096903 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -514.370618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.980092 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.625 local terms energy: -127.202887 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -44.748 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: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -596.459834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.459834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666379 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -157.205155 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -583.077172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254564 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.322 local terms energy: -151.215043 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -580.157675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679027 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.003 local terms energy: -158.778930 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -581.741287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970055 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.000 local terms energy: -160.928168 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.719 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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -579.110216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246748 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.001 local terms energy: -156.747436 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.722 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -565.292416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546480 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -148.814003 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -557.478317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.478317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606748 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.043 local terms energy: -146.801821 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -548.308168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.655115 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.431 local terms energy: -144.759501 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -51.371 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -534.381168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.893381 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.002 local terms energy: -139.973191 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -46.419 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -485.317727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.317727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.563128 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -132.263 Base-Backbone interact. energy: 0.201 local terms energy: -122.984137 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -597.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699462 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.041 local terms energy: -167.086199 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -589.859903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.859903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.139944 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.003 local terms energy: -163.486983 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -573.993089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663107 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.195966 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.144946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513491 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.001 local terms energy: -154.123049 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -50.843 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -571.534293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792996 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.122 local terms energy: -157.020001 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -556.431173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.950335 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.002 local terms energy: -150.558189 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -530.738157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.738157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.047657 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.003 local terms energy: -127.286540 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -550.773570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.773570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901997 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.001 local terms energy: -144.462243 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.039 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -545.587271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124684 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.007 local terms energy: -140.750214 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -47.691 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -492.200355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.200355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.252797 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.484 local terms energy: -129.448128 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -598.170364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538001 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.001 local terms energy: -165.098220 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -600.806295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008860 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.243 local terms energy: -165.092391 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.910 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -581.308554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571467 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.000 local terms energy: -159.373896 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.355 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -583.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836337 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.004 local terms energy: -147.757817 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -573.828246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362729 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.009 local terms energy: -163.187945 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -568.624316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560245 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.002 local terms energy: -143.136243 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -558.981913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.981913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160155 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -164.204 Base-Backbone interact. energy: 1.665 local terms energy: -142.610368 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -48.274 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: 484 Temperature: 1.250000 Total energy: -522.307575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.307575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.487953 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.219 local terms energy: -132.514954 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.494 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -543.332153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773443 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.216 local terms energy: -141.191959 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -490.468946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580925 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -144.587 Base-Backbone interact. energy: 2.248 local terms energy: -116.925799 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -593.145960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.145960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247747 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.004 local terms energy: -159.497190 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -598.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252469 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.968842 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.295 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -594.106431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296038 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.014 local terms energy: -162.274569 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.362 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -580.828807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134663 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.001 local terms energy: -155.037965 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -565.004050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335433 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -145.126496 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.307 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -580.968946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335346 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.012 local terms energy: -164.197529 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -51.049 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: 485 Temperature: 1.200000 Total energy: -562.092065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337863 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.056 local terms energy: -153.866327 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -546.015479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185139 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.158 local terms energy: -136.435768 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -516.770894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.492106 (E_RNA) where: Base-Base interactions energy: -384.171 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.019 local terms energy: -133.301452 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -485.385842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.385842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611085 (E_RNA) where: Base-Base interactions energy: -355.314 where: short stacking energy: -126.070 Base-Backbone interact. energy: -1.187 local terms energy: -130.110324 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -598.139982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412560 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.002 local terms energy: -162.582200 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.084 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: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -590.907780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394402 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.028 local terms energy: -167.130173 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -584.110613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646032 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.001 local terms energy: -159.314434 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -571.014705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870699 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.158 local terms energy: -147.583688 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -572.939502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.416994 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.000 local terms energy: -151.849482 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.612 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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -562.167873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346720 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.003 local terms energy: -147.275547 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -48.975 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -574.703477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.703477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962659 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.001 local terms energy: -157.485662 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -47.220 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: 486 Temperature: 1.250000 Total energy: -553.811994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155285 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.162 local terms energy: -136.252844 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -46.555 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: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -510.282776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.282776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.458103 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.729 local terms energy: -134.040559 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -497.990204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.990204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464371 (E_RNA) where: Base-Base interactions energy: -373.708 where: short stacking energy: -136.167 Base-Backbone interact. energy: 1.088 local terms energy: -128.844636 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -599.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542144 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.000 local terms energy: -163.431175 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -591.101241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393378 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -169.782033 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -52.095 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -583.787849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346646 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.006 local terms energy: -162.326500 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -572.353023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620749 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.001 local terms energy: -150.491538 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -47.324 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -575.813594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.921375 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.002 local terms energy: -149.884504 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -567.374552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699044 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.010 local terms energy: -158.193067 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.924 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -565.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705561 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.000 local terms energy: -150.653123 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -516.898803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.629525 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.220 local terms energy: -129.014966 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -533.530423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.332860 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.042 local terms energy: -131.531217 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.205 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: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -482.244433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.244433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.871624 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -137.914 Base-Backbone interact. energy: -1.393 local terms energy: -116.865338 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -605.532811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.532811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.718841 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.002 local terms energy: -166.398058 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -589.872999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368285 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.214 local terms energy: -161.553134 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -588.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162761 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.002 local terms energy: -157.333513 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -49.804 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -575.813778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096502 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.290 local terms energy: -150.514524 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -566.670962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.004525 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.003 local terms energy: -153.264276 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -556.389915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969827 (E_RNA) where: Base-Base interactions energy: -409.237 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.001 local terms energy: -147.731915 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -567.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985240 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.000 local terms energy: -144.643683 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -517.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133374 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.238 local terms energy: -130.275874 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -531.969161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.754088 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.001 local terms energy: -133.607724 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -493.444005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.340088 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -129.950 Base-Backbone interact. energy: 1.948 local terms energy: -125.816059 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.152958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493521 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.000 local terms energy: -171.580421 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -592.572959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163542 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -166.121 Base-Backbone interact. energy: 0.433 local terms energy: -167.050231 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.968 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -583.083077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339382 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.010 local terms energy: -150.148027 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.991 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -588.680461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737714 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.006 local terms energy: -156.191986 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.582 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -565.749886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244133 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.043 local terms energy: -149.591836 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -565.401201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797199 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.279 local terms energy: -161.285169 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.350 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: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -561.412474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592052 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.002 local terms energy: -147.160020 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -530.554149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.071897 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.017 local terms energy: -140.857067 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -488.945538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.945538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.099082 (E_RNA) where: Base-Base interactions energy: -359.419 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.155 local terms energy: -130.524947 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -479.930691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.930691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.229137 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -136.846 Base-Backbone interact. energy: -2.474 local terms energy: -125.401637 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -602.532977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049183 (E_RNA) where: Base-Base interactions energy: -429.815 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.241 local terms energy: -172.992216 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.181 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -596.447615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828231 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.000 local terms energy: -165.972673 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -588.111080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643483 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.001 local terms energy: -159.516422 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -578.086176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284441 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.003 local terms energy: -152.211636 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -565.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.492762 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.007 local terms energy: -142.373685 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -571.328182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.138887 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.613 local terms energy: -152.880399 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -547.985044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768920 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.004 local terms energy: -142.042791 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -540.765938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296912 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.006 local terms energy: -146.952079 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -49.560 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -498.418918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.418918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.358702 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.083 local terms energy: -128.521716 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -493.839852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.839852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108236 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -139.903 Base-Backbone interact. energy: 1.530 local terms energy: -119.722051 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -603.355880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.355880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670404 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.005 local terms energy: -168.998723 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.744 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -599.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538745 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.001 local terms energy: -168.256733 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -594.839903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981669 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.001 local terms energy: -157.888392 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -577.528490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633015 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.002 local terms energy: -159.801594 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -567.434685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833389 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.060 local terms energy: -148.823397 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -546.240548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047429 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.222 local terms energy: -150.516942 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -558.646163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722291 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.001 local terms energy: -142.476961 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.173 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -544.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025104 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.384 local terms energy: -130.250538 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -503.945118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.945118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602138 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.044 local terms energy: -126.676091 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.403 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -489.279401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.279401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.401975 (E_RNA) where: Base-Base interactions energy: -361.010 where: short stacking energy: -134.746 Base-Backbone interact. energy: -1.199 local terms energy: -130.192487 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -599.192785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.692374 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.002 local terms energy: -167.291934 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -590.225488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462870 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.002 local terms energy: -152.160711 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.027 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -584.247732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.247732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612269 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.004 local terms energy: -160.359763 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -588.389789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806683 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.281 local terms energy: -173.636452 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -564.059346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660119 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.122 local terms energy: -149.357613 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -572.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.516516 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.160 local terms energy: -145.603826 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -551.610604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.920804 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.091 local terms energy: -143.400329 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -556.671987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962430 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.047 local terms energy: -152.721020 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -509.046026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.703040 (E_RNA) where: Base-Base interactions energy: -387.108 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.098 local terms energy: -122.496659 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -39.195 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -502.962193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.962193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419384 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.505 local terms energy: -144.603413 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -600.076147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.076147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.132459 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -159.827372 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.883 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: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -593.434560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079043 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.124 local terms energy: -158.396813 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -586.732606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094097 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.412 local terms energy: -157.787136 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -587.947428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.359093 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.281 local terms energy: -150.801187 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -575.149479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605053 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.001 local terms energy: -151.687982 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -564.745783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110856 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.262 local terms energy: -150.657196 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.365 (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: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -557.356828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703838 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.004 local terms energy: -140.074915 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -505.582360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.582360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.455047 (E_RNA) where: Base-Base interactions energy: -389.427 where: short stacking energy: -151.727 Base-Backbone interact. energy: 4.685 local terms energy: -121.713427 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -41.886 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: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -540.213811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.213811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.623704 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.129 local terms energy: -142.671628 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -45.695 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: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -503.549994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.549994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213540 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.439 local terms energy: -135.645139 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -40.254 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: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -602.884831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153996 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.001 local terms energy: -168.236096 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -50.135 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: 494 Temperature: 0.950000 Total energy: -601.277836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446395 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.002 local terms energy: -161.953811 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -587.055101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146745 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.002 local terms energy: -160.110268 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.864 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: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -584.069165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453762 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.003 local terms energy: -167.281582 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.275 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -571.271501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780952 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.577 local terms energy: -151.361325 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -563.585406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.035390 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.002 local terms energy: -145.288627 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -556.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359068 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.026 local terms energy: -146.053111 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -503.529242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.062177 (E_RNA) where: Base-Base interactions energy: -378.108 where: short stacking energy: -140.735 Base-Backbone interact. energy: 3.249 local terms energy: -129.202935 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -40.840 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -533.569755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477356 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.269 local terms energy: -134.859961 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -481.952855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.952855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.068193 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -138.735 Base-Backbone interact. energy: 1.416 local terms energy: -132.555008 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -600.611434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773771 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.951886 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.084 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: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -591.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672300 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.007 local terms energy: -151.655941 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.535 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: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -581.622884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222906 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.002 local terms energy: -158.935347 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -588.597133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001312 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.002 local terms energy: -157.671831 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -564.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843834 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.058 local terms energy: -151.250226 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -558.894932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373597 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.001 local terms energy: -141.893125 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -566.665044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045040 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.003 local terms energy: -156.755938 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -535.020476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.268448 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.004 local terms energy: -144.897564 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -493.272104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.272104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.054660 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -133.593 Base-Backbone interact. energy: 0.755 local terms energy: -128.631670 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -496.232566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.232566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.203667 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -135.938 Base-Backbone interact. energy: 7.123 local terms energy: -120.713102 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -596.635731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054423 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.001 local terms energy: -168.082218 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.989 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: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -602.412667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.412667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648238 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.001 local terms energy: -162.128646 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -597.179267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401456 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.003 local terms energy: -163.576414 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -578.905450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268391 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.000 local terms energy: -147.179121 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.349 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -562.998921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.998921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493867 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.001 local terms energy: -148.050672 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -554.654377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.858503 (E_RNA) where: Base-Base interactions energy: -406.493 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.035 local terms energy: -148.330553 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -573.702785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122999 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.004 local terms energy: -161.131220 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -47.811 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: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -550.746884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169116 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.015 local terms energy: -150.015002 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.422 (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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -498.469144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.469144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.796910 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.803 local terms energy: -135.330683 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 1.328 (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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -475.302064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420391 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.319 local terms energy: -132.183633 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -594.889440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071452 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.001 local terms energy: -162.859459 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -591.072515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377160 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.281 local terms energy: -163.146876 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -592.464329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791242 (E_RNA) where: Base-Base interactions energy: -432.915 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.001 local terms energy: -159.874461 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -569.847795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139101 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.003 local terms energy: -145.389168 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -565.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081869 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -157.976 Base-Backbone interact. energy: 0.016 local terms energy: -146.392801 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -47.314 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -551.874165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729153 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.048 local terms energy: -146.386611 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.090 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: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -557.405809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857643 (E_RNA) where: Base-Base interactions energy: -420.004 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.001 local terms energy: -137.853165 where: bonds (distance) C4'-P energy: -6.742 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -548.284509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.444311 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.009 local terms energy: -151.633145 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -486.299688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.299688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.057605 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -126.821 Base-Backbone interact. energy: -1.034 local terms energy: -123.207033 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -474.600616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.600616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.501366 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.664 local terms energy: -138.360113 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -598.112971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239421 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.000 local terms energy: -165.017220 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.005 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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -587.990064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.990064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677579 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.001 local terms energy: -158.003784 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -586.395920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565728 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.006 local terms energy: -159.267454 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.821 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: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -583.484317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883136 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.003 local terms energy: -164.318440 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -564.061220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732256 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -154.874 Base-Backbone interact. energy: 1.086 local terms energy: -166.861586 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -552.661100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.661100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417571 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.574 local terms energy: -139.264305 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -551.893842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258301 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.422 local terms energy: -142.988276 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.921 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: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -563.870098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.870098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.197507 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.000 local terms energy: -134.933917 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.715 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: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -482.036247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.036247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.382518 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.070 local terms energy: -131.722677 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -483.944421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.944421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666911 (E_RNA) where: Base-Base interactions energy: -353.388 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.171 local terms energy: -135.108570 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -597.996938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088634 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.001 local terms energy: -162.108580 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.329 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -578.598037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044393 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.299411 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -586.134844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159669 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.006 local terms energy: -158.771393 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.373 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -583.271812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.271812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419975 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.413 local terms energy: -149.226118 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.761 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: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -578.782064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975754 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.017 local terms energy: -158.450139 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -562.393214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.834833 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.006 local terms energy: -152.423407 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.099 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: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -551.756317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.756317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.023255 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.001 local terms energy: -143.771742 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -45.071 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: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -544.491994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231092 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.002 local terms energy: -146.176494 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -499.170868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.170868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.945022 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -137.151 Base-Backbone interact. energy: 3.334 local terms energy: -133.165648 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -477.503168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.611049 (E_RNA) where: Base-Base interactions energy: -353.191 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.317 local terms energy: -127.103039 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -592.953640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964607 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.002 local terms energy: -162.833114 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.011 (S_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: 500 Temperature: 0.950000 Total energy: -591.597241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646449 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.000 local terms energy: -157.139357 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -590.376188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.591924 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.004 local terms energy: -161.414244 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.076 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: 500 Temperature: 1.050000 Total energy: -578.849421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083593 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.001 local terms energy: -150.119386 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.335 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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -575.245903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395683 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.004 local terms energy: -161.981263 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.026 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: 500 Temperature: 1.150000 Total energy: -558.399339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.656987 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.005 local terms energy: -144.206535 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -49.880 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: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -558.820267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048276 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.122 local terms energy: -148.345545 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -49.661 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -542.965969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.965969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.309972 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.001 local terms energy: -143.706496 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -484.018655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.995886 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -139.554 Base-Backbone interact. energy: 1.491 local terms energy: -123.558991 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -457.764690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.764690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.405529 (E_RNA) where: Base-Base interactions energy: -345.492 where: short stacking energy: -123.368 Base-Backbone interact. energy: 0.109 local terms energy: -115.022455 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -597.014732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374344 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.001 local terms energy: -164.860114 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -596.434895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777875 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.764077 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.792 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: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -585.972409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168853 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.041 local terms energy: -159.249466 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -586.393928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564671 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.003 local terms energy: -166.852728 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -576.835110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.835110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.036677 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.001 local terms energy: -158.718714 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -566.247934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638406 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.000 local terms energy: -148.459447 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -570.202899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.662201 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.022 local terms energy: -151.108773 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -552.635878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895657 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.045 local terms energy: -149.306261 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.051 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: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -479.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.853001 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -126.357 Base-Backbone interact. energy: 6.379 local terms energy: -125.678187 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -478.719827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.719827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.388889 (E_RNA) where: Base-Base interactions energy: -369.095 where: short stacking energy: -138.041 Base-Backbone interact. energy: 5.725 local terms energy: -118.018285 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14698259 moves confirmed later: 14907278 all moves confirmed: 29605537 percent of confirmed moves: 3.700692 current total energy: -562.057476 recalc. total energy: -562.057476 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14186686 moves confirmed later: 14383741 all moves confirmed: 28570427 percent of confirmed moves: 3.571303 current total energy: -558.872832 recalc. total energy: -558.872832 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14868866 moves confirmed later: 15099615 all moves confirmed: 29968481 percent of confirmed moves: 3.746060 current total energy: -538.101976 recalc. total energy: -538.101976 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15012542 moves confirmed later: 15228160 all moves confirmed: 30240702 percent of confirmed moves: 3.780088 current total energy: -543.074057 recalc. total energy: -543.074057 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15133505 moves confirmed later: 15344004 all moves confirmed: 30477509 percent of confirmed moves: 3.809689 current total energy: -550.815253 recalc. total energy: -550.815253 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14238795 moves confirmed later: 14440989 all moves confirmed: 28679784 percent of confirmed moves: 3.584973 current total energy: -523.355503 recalc. total energy: -523.355503 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16737385 moves confirmed later: 16992470 all moves confirmed: 33729855 percent of confirmed moves: 4.216232 current total energy: -545.406243 recalc. total energy: -545.406243 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14285409 moves confirmed later: 14490541 all moves confirmed: 28775950 percent of confirmed moves: 3.596994 current total energy: -459.146242 recalc. total energy: -459.146242 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16634833 moves confirmed later: 16893493 all moves confirmed: 33528326 percent of confirmed moves: 4.191041 current total energy: -411.360880 recalc. total energy: -411.360880 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14202195 moves confirmed later: 14396224 all moves confirmed: 28598419 percent of confirmed moves: 3.574802 current total energy: -438.222336 recalc. total energy: -438.222336 out arg RESULTS//1/H29-4d72e411_01 Time of doing 8000000 iterations: 6646.085 seconds